diff --git a/CHANGELOG.md b/CHANGELOG.md index d1d5798a..28e8aca1 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -6,6 +6,7 @@ From v3.0.2 to v3.0.3 - Fixed a bug where an attached standardizer would be refit when calling `QSPRModel.predictMols` with `use_applicability_domain=True`. +- Fixed random seed not set in `FoldsFromDataSplit.iterFolds` for `ClusterSplit`. ## Changes diff --git a/qsprpred/benchmarks/runner.py b/qsprpred/benchmarks/runner.py index a15c03dd..9ed3317d 100644 --- a/qsprpred/benchmarks/runner.py +++ b/qsprpred/benchmarks/runner.py @@ -158,7 +158,7 @@ def getSeedList(self, seed: int | None = None) -> list[int]: """ Get a list of seeds for the replicas from one 'master' randomSeed. The list of seeds is generated by sampling from the range of - possible seeds (0 to 2^32 - 1) with the given randomSeed as the random + possible seeds (0 to 2**31-1) with the given randomSeed as the random randomSeed for the random module. This means that the list of seeds will be the same for each run of the benchmarking experiment with the same 'master' randomSeed. This is useful for reproducibility, @@ -181,7 +181,7 @@ def getSeedList(self, seed: int | None = None) -> list[int]: """ seed = seed or self.settings.random_seed random.seed(seed) - return random.sample(range(2**32 - 1), self.nRuns) + return random.sample(range(2**31), self.nRuns) def iterReplicas(self) -> Generator[Replica, None, None]: """Generator that yields `Replica` objects for each benchmarking run. diff --git a/qsprpred/data/sampling/splits.py b/qsprpred/data/sampling/splits.py index c8170cb9..ebdaaa75 100644 --- a/qsprpred/data/sampling/splits.py +++ b/qsprpred/data/sampling/splits.py @@ -552,3 +552,14 @@ def setSeed(self, seed: int | None): self.seed = seed if hasattr(self.clustering, "seed"): self.clustering.seed = seed + + def getSeed(self): + """Get the seed for this instance. + + Returns: + int: the seed for this instance or None if no seed is set. + """ + if hasattr(self, "seed"): + return self.seed + else: + return None diff --git a/qsprpred/data/tables/pandas.py b/qsprpred/data/tables/pandas.py index 1681bc81..839144f6 100644 --- a/qsprpred/data/tables/pandas.py +++ b/qsprpred/data/tables/pandas.py @@ -112,7 +112,7 @@ def __init__( self.storeFormat = store_format self.randomState = None self.setRandomState( - random_state or int(np.random.randint(0, 2**32 - 1, dtype=np.int64)) + random_state or int(np.random.randint(0, 2**31-1, dtype=np.int64)) ) self.name = name self.indexCols = index_cols diff --git a/qsprpred/models/models.py b/qsprpred/models/models.py index 85d78251..1e40be38 100644 --- a/qsprpred/models/models.py +++ b/qsprpred/models/models.py @@ -240,7 +240,7 @@ def initRandomState(self, random_state): Random state to use for shuffling and other random operations. """ if random_state is None: - self.randomState = int(np.random.randint(0, 2**32 - 1, dtype=np.int64)) + self.randomState = int(np.random.randint(0, 2**31-1, dtype=np.int64)) logger.info( "No random state supplied." f"Setting random state to: {self.randomState}." diff --git a/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369.cv.tsv b/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369.cv.tsv index 93ddc994..d285a6d9 100644 --- a/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369.cv.tsv +++ b/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369.cv.tsv @@ -1,241 +1,241 @@ QSPRID pchembl_value_Mean_Label pchembl_value_Mean_Prediction Fold -ConsistencyChecks_004 True True 0.0 -ConsistencyChecks_011 True False 0.0 -ConsistencyChecks_076 True True 0.0 -ConsistencyChecks_236 True False 0.0 -ConsistencyChecks_026 False False 0.0 -ConsistencyChecks_093 True False 0.0 -ConsistencyChecks_089 True True 0.0 -ConsistencyChecks_196 True True 0.0 -ConsistencyChecks_169 True False 0.0 -ConsistencyChecks_000 False True 0.0 -ConsistencyChecks_023 False False 0.0 -ConsistencyChecks_262 False False 0.0 -ConsistencyChecks_103 False True 0.0 -ConsistencyChecks_129 False False 0.0 -ConsistencyChecks_206 False False 0.0 -ConsistencyChecks_277 True False 0.0 -ConsistencyChecks_134 True False 0.0 -ConsistencyChecks_062 True False 0.0 -ConsistencyChecks_185 True True 0.0 -ConsistencyChecks_091 False False 0.0 -ConsistencyChecks_215 False False 0.0 -ConsistencyChecks_295 True True 0.0 -ConsistencyChecks_137 True True 0.0 -ConsistencyChecks_258 False False 0.0 -ConsistencyChecks_153 False False 0.0 -ConsistencyChecks_037 True True 0.0 -ConsistencyChecks_275 False False 0.0 -ConsistencyChecks_226 True False 0.0 -ConsistencyChecks_108 True False 0.0 -ConsistencyChecks_235 False True 0.0 -ConsistencyChecks_018 True True 0.0 -ConsistencyChecks_201 True True 0.0 -ConsistencyChecks_216 True True 0.0 -ConsistencyChecks_213 True False 0.0 -ConsistencyChecks_127 True True 0.0 -ConsistencyChecks_131 False False 0.0 -ConsistencyChecks_092 True False 0.0 -ConsistencyChecks_045 True True 0.0 -ConsistencyChecks_028 True True 0.0 -ConsistencyChecks_210 False True 0.0 -ConsistencyChecks_130 True True 0.0 -ConsistencyChecks_248 True True 0.0 -ConsistencyChecks_219 False False 0.0 -ConsistencyChecks_121 False False 0.0 -ConsistencyChecks_096 True False 0.0 -ConsistencyChecks_234 False True 0.0 -ConsistencyChecks_171 True False 0.0 -ConsistencyChecks_008 True True 0.0 -ConsistencyChecks_063 False True 1.0 -ConsistencyChecks_261 False False 1.0 -ConsistencyChecks_180 False False 1.0 -ConsistencyChecks_218 False True 1.0 -ConsistencyChecks_066 False False 1.0 -ConsistencyChecks_172 False False 1.0 -ConsistencyChecks_191 True False 1.0 -ConsistencyChecks_152 True True 1.0 -ConsistencyChecks_090 False False 1.0 -ConsistencyChecks_157 True True 1.0 -ConsistencyChecks_003 True False 1.0 -ConsistencyChecks_168 False True 1.0 -ConsistencyChecks_020 True False 1.0 -ConsistencyChecks_038 True False 1.0 -ConsistencyChecks_116 True True 1.0 -ConsistencyChecks_139 False False 1.0 -ConsistencyChecks_039 True False 1.0 -ConsistencyChecks_181 False True 1.0 -ConsistencyChecks_239 True False 1.0 -ConsistencyChecks_284 True True 1.0 -ConsistencyChecks_001 True False 1.0 -ConsistencyChecks_085 False False 1.0 -ConsistencyChecks_156 False False 1.0 -ConsistencyChecks_125 False False 1.0 -ConsistencyChecks_043 True True 1.0 -ConsistencyChecks_214 False True 1.0 -ConsistencyChecks_237 True False 1.0 -ConsistencyChecks_041 False False 1.0 -ConsistencyChecks_022 False True 1.0 -ConsistencyChecks_055 True False 1.0 -ConsistencyChecks_240 False False 1.0 -ConsistencyChecks_084 False False 1.0 -ConsistencyChecks_268 False False 1.0 -ConsistencyChecks_243 False False 1.0 -ConsistencyChecks_274 True True 1.0 -ConsistencyChecks_029 True True 1.0 -ConsistencyChecks_100 True True 1.0 -ConsistencyChecks_251 True True 1.0 -ConsistencyChecks_154 False False 1.0 -ConsistencyChecks_183 False False 1.0 -ConsistencyChecks_042 False True 1.0 -ConsistencyChecks_267 True True 1.0 -ConsistencyChecks_086 False True 1.0 -ConsistencyChecks_060 False False 1.0 -ConsistencyChecks_198 True True 1.0 -ConsistencyChecks_052 True True 1.0 -ConsistencyChecks_057 True True 1.0 -ConsistencyChecks_211 True True 1.0 -ConsistencyChecks_010 True False 2.0 -ConsistencyChecks_229 True True 2.0 -ConsistencyChecks_111 True False 2.0 -ConsistencyChecks_056 False False 2.0 -ConsistencyChecks_115 False True 2.0 -ConsistencyChecks_161 True False 2.0 -ConsistencyChecks_088 False False 2.0 -ConsistencyChecks_142 True True 2.0 -ConsistencyChecks_162 True True 2.0 -ConsistencyChecks_194 True True 2.0 -ConsistencyChecks_167 True True 2.0 -ConsistencyChecks_054 True True 2.0 -ConsistencyChecks_220 False False 2.0 -ConsistencyChecks_187 False True 2.0 -ConsistencyChecks_197 True True 2.0 -ConsistencyChecks_294 True True 2.0 -ConsistencyChecks_098 False True 2.0 -ConsistencyChecks_174 True False 2.0 -ConsistencyChecks_140 False False 2.0 -ConsistencyChecks_260 False False 2.0 -ConsistencyChecks_177 True True 2.0 -ConsistencyChecks_170 True False 2.0 -ConsistencyChecks_242 True True 2.0 -ConsistencyChecks_264 True True 2.0 -ConsistencyChecks_189 False True 2.0 -ConsistencyChecks_202 False False 2.0 -ConsistencyChecks_199 True True 2.0 -ConsistencyChecks_033 False False 2.0 -ConsistencyChecks_297 True True 2.0 -ConsistencyChecks_221 False False 2.0 -ConsistencyChecks_123 True True 2.0 -ConsistencyChecks_044 False False 2.0 -ConsistencyChecks_269 True True 2.0 -ConsistencyChecks_164 True True 2.0 -ConsistencyChecks_087 False False 2.0 -ConsistencyChecks_280 False True 2.0 -ConsistencyChecks_145 True True 2.0 -ConsistencyChecks_249 False True 2.0 -ConsistencyChecks_071 False True 2.0 -ConsistencyChecks_296 True True 2.0 -ConsistencyChecks_053 False True 2.0 -ConsistencyChecks_046 True True 2.0 -ConsistencyChecks_281 True True 2.0 -ConsistencyChecks_227 True True 2.0 -ConsistencyChecks_285 False False 2.0 -ConsistencyChecks_079 False True 2.0 -ConsistencyChecks_002 True True 2.0 -ConsistencyChecks_212 True True 2.0 -ConsistencyChecks_005 True True 3.0 -ConsistencyChecks_141 True True 3.0 -ConsistencyChecks_006 True False 3.0 -ConsistencyChecks_224 True True 3.0 -ConsistencyChecks_299 True False 3.0 -ConsistencyChecks_009 True True 3.0 -ConsistencyChecks_228 True True 3.0 -ConsistencyChecks_286 True True 3.0 -ConsistencyChecks_190 True True 3.0 -ConsistencyChecks_298 False True 3.0 -ConsistencyChecks_179 True False 3.0 -ConsistencyChecks_283 True True 3.0 -ConsistencyChecks_124 True True 3.0 -ConsistencyChecks_252 False False 3.0 -ConsistencyChecks_128 True True 3.0 -ConsistencyChecks_259 False True 3.0 -ConsistencyChecks_014 False True 3.0 -ConsistencyChecks_077 True False 3.0 -ConsistencyChecks_021 False False 3.0 -ConsistencyChecks_255 True True 3.0 -ConsistencyChecks_117 False True 3.0 -ConsistencyChecks_035 True False 3.0 -ConsistencyChecks_290 True True 3.0 -ConsistencyChecks_256 True False 3.0 -ConsistencyChecks_291 False False 3.0 -ConsistencyChecks_192 False True 3.0 -ConsistencyChecks_204 False False 3.0 -ConsistencyChecks_272 False False 3.0 -ConsistencyChecks_016 False False 3.0 -ConsistencyChecks_133 True True 3.0 -ConsistencyChecks_203 False True 3.0 -ConsistencyChecks_015 True True 3.0 -ConsistencyChecks_246 True False 3.0 -ConsistencyChecks_238 False True 3.0 -ConsistencyChecks_094 True True 3.0 -ConsistencyChecks_112 True False 3.0 -ConsistencyChecks_270 True False 3.0 -ConsistencyChecks_105 False True 3.0 -ConsistencyChecks_278 False False 3.0 -ConsistencyChecks_013 False False 3.0 -ConsistencyChecks_135 False False 3.0 -ConsistencyChecks_070 True True 3.0 -ConsistencyChecks_147 True True 3.0 -ConsistencyChecks_110 True False 3.0 -ConsistencyChecks_186 False True 3.0 -ConsistencyChecks_232 False True 3.0 -ConsistencyChecks_047 False False 3.0 -ConsistencyChecks_282 True True 3.0 -ConsistencyChecks_069 False False 4.0 -ConsistencyChecks_148 False False 4.0 -ConsistencyChecks_155 False False 4.0 -ConsistencyChecks_222 True False 4.0 -ConsistencyChecks_178 True True 4.0 -ConsistencyChecks_024 True True 4.0 -ConsistencyChecks_109 False True 4.0 -ConsistencyChecks_051 False True 4.0 -ConsistencyChecks_132 True False 4.0 -ConsistencyChecks_209 True True 4.0 -ConsistencyChecks_027 True True 4.0 -ConsistencyChecks_176 True True 4.0 -ConsistencyChecks_265 True True 4.0 -ConsistencyChecks_225 True True 4.0 -ConsistencyChecks_173 True True 4.0 -ConsistencyChecks_017 True False 4.0 -ConsistencyChecks_143 False True 4.0 -ConsistencyChecks_200 True True 4.0 -ConsistencyChecks_166 True True 4.0 -ConsistencyChecks_074 True True 4.0 -ConsistencyChecks_263 True True 4.0 -ConsistencyChecks_205 True True 4.0 -ConsistencyChecks_163 True True 4.0 -ConsistencyChecks_118 True True 4.0 -ConsistencyChecks_019 True True 4.0 -ConsistencyChecks_030 True True 4.0 -ConsistencyChecks_289 True False 4.0 -ConsistencyChecks_067 False False 4.0 -ConsistencyChecks_231 True False 4.0 -ConsistencyChecks_114 False True 4.0 -ConsistencyChecks_245 False True 4.0 -ConsistencyChecks_149 False False 4.0 -ConsistencyChecks_040 True True 4.0 -ConsistencyChecks_049 True True 4.0 -ConsistencyChecks_182 False True 4.0 -ConsistencyChecks_025 False True 4.0 -ConsistencyChecks_184 True True 4.0 -ConsistencyChecks_061 False True 4.0 -ConsistencyChecks_106 True True 4.0 -ConsistencyChecks_271 False True 4.0 -ConsistencyChecks_083 False True 4.0 -ConsistencyChecks_144 True False 4.0 -ConsistencyChecks_159 False False 4.0 -ConsistencyChecks_138 True True 4.0 -ConsistencyChecks_080 False False 4.0 -ConsistencyChecks_250 True False 4.0 -ConsistencyChecks_050 False False 4.0 -ConsistencyChecks_217 True True 4.0 +ConsistencyChecks_004 True 1 0.0 +ConsistencyChecks_011 True 1 0.0 +ConsistencyChecks_076 True 1 0.0 +ConsistencyChecks_236 True 1 0.0 +ConsistencyChecks_026 False 0 0.0 +ConsistencyChecks_093 True 0 0.0 +ConsistencyChecks_089 True 1 0.0 +ConsistencyChecks_196 True 1 0.0 +ConsistencyChecks_169 True 1 0.0 +ConsistencyChecks_000 False 1 0.0 +ConsistencyChecks_023 False 0 0.0 +ConsistencyChecks_262 False 0 0.0 +ConsistencyChecks_103 False 0 0.0 +ConsistencyChecks_129 False 0 0.0 +ConsistencyChecks_206 False 0 0.0 +ConsistencyChecks_277 True 0 0.0 +ConsistencyChecks_134 True 1 0.0 +ConsistencyChecks_062 True 1 0.0 +ConsistencyChecks_185 True 1 0.0 +ConsistencyChecks_091 False 0 0.0 +ConsistencyChecks_215 False 0 0.0 +ConsistencyChecks_295 True 1 0.0 +ConsistencyChecks_137 True 1 0.0 +ConsistencyChecks_258 False 0 0.0 +ConsistencyChecks_153 False 0 0.0 +ConsistencyChecks_037 True 0 0.0 +ConsistencyChecks_275 False 0 0.0 +ConsistencyChecks_226 True 0 0.0 +ConsistencyChecks_108 True 0 0.0 +ConsistencyChecks_235 False 0 0.0 +ConsistencyChecks_018 True 1 0.0 +ConsistencyChecks_201 True 1 0.0 +ConsistencyChecks_216 True 1 0.0 +ConsistencyChecks_213 True 0 0.0 +ConsistencyChecks_127 True 1 0.0 +ConsistencyChecks_131 False 1 0.0 +ConsistencyChecks_092 True 1 0.0 +ConsistencyChecks_045 True 1 0.0 +ConsistencyChecks_028 True 1 0.0 +ConsistencyChecks_210 False 0 0.0 +ConsistencyChecks_130 True 1 0.0 +ConsistencyChecks_248 True 1 0.0 +ConsistencyChecks_219 False 0 0.0 +ConsistencyChecks_121 False 0 0.0 +ConsistencyChecks_096 True 0 0.0 +ConsistencyChecks_234 False 1 0.0 +ConsistencyChecks_171 True 1 0.0 +ConsistencyChecks_008 True 1 0.0 +ConsistencyChecks_063 False 1 1.0 +ConsistencyChecks_261 False 1 1.0 +ConsistencyChecks_180 False 1 1.0 +ConsistencyChecks_218 False 1 1.0 +ConsistencyChecks_066 False 0 1.0 +ConsistencyChecks_172 False 0 1.0 +ConsistencyChecks_191 True 1 1.0 +ConsistencyChecks_152 True 1 1.0 +ConsistencyChecks_090 False 1 1.0 +ConsistencyChecks_157 True 1 1.0 +ConsistencyChecks_003 True 1 1.0 +ConsistencyChecks_168 False 0 1.0 +ConsistencyChecks_020 True 1 1.0 +ConsistencyChecks_038 True 0 1.0 +ConsistencyChecks_116 True 1 1.0 +ConsistencyChecks_139 False 0 1.0 +ConsistencyChecks_039 True 1 1.0 +ConsistencyChecks_181 False 0 1.0 +ConsistencyChecks_239 True 1 1.0 +ConsistencyChecks_284 True 1 1.0 +ConsistencyChecks_001 True 0 1.0 +ConsistencyChecks_085 False 0 1.0 +ConsistencyChecks_156 False 1 1.0 +ConsistencyChecks_125 False 0 1.0 +ConsistencyChecks_043 True 1 1.0 +ConsistencyChecks_214 False 0 1.0 +ConsistencyChecks_237 True 1 1.0 +ConsistencyChecks_041 False 1 1.0 +ConsistencyChecks_022 False 0 1.0 +ConsistencyChecks_055 True 0 1.0 +ConsistencyChecks_240 False 0 1.0 +ConsistencyChecks_084 False 1 1.0 +ConsistencyChecks_268 False 0 1.0 +ConsistencyChecks_243 False 0 1.0 +ConsistencyChecks_274 True 1 1.0 +ConsistencyChecks_029 True 1 1.0 +ConsistencyChecks_100 True 1 1.0 +ConsistencyChecks_251 True 1 1.0 +ConsistencyChecks_154 False 0 1.0 +ConsistencyChecks_183 False 1 1.0 +ConsistencyChecks_042 False 1 1.0 +ConsistencyChecks_267 True 1 1.0 +ConsistencyChecks_086 False 1 1.0 +ConsistencyChecks_060 False 0 1.0 +ConsistencyChecks_198 True 1 1.0 +ConsistencyChecks_052 True 1 1.0 +ConsistencyChecks_057 True 1 1.0 +ConsistencyChecks_211 True 1 1.0 +ConsistencyChecks_010 True 0 2.0 +ConsistencyChecks_229 True 1 2.0 +ConsistencyChecks_111 True 1 2.0 +ConsistencyChecks_056 False 0 2.0 +ConsistencyChecks_115 False 0 2.0 +ConsistencyChecks_161 True 0 2.0 +ConsistencyChecks_088 False 0 2.0 +ConsistencyChecks_142 True 1 2.0 +ConsistencyChecks_162 True 0 2.0 +ConsistencyChecks_194 True 1 2.0 +ConsistencyChecks_167 True 1 2.0 +ConsistencyChecks_054 True 1 2.0 +ConsistencyChecks_220 False 0 2.0 +ConsistencyChecks_187 False 1 2.0 +ConsistencyChecks_197 True 1 2.0 +ConsistencyChecks_294 True 1 2.0 +ConsistencyChecks_098 False 1 2.0 +ConsistencyChecks_174 True 0 2.0 +ConsistencyChecks_140 False 0 2.0 +ConsistencyChecks_260 False 0 2.0 +ConsistencyChecks_177 True 1 2.0 +ConsistencyChecks_170 True 0 2.0 +ConsistencyChecks_242 True 1 2.0 +ConsistencyChecks_264 True 0 2.0 +ConsistencyChecks_189 False 1 2.0 +ConsistencyChecks_202 False 0 2.0 +ConsistencyChecks_199 True 1 2.0 +ConsistencyChecks_033 False 0 2.0 +ConsistencyChecks_297 True 1 2.0 +ConsistencyChecks_221 False 1 2.0 +ConsistencyChecks_123 True 1 2.0 +ConsistencyChecks_044 False 0 2.0 +ConsistencyChecks_269 True 1 2.0 +ConsistencyChecks_164 True 1 2.0 +ConsistencyChecks_087 False 1 2.0 +ConsistencyChecks_280 False 0 2.0 +ConsistencyChecks_145 True 0 2.0 +ConsistencyChecks_249 False 1 2.0 +ConsistencyChecks_071 False 1 2.0 +ConsistencyChecks_296 True 1 2.0 +ConsistencyChecks_053 False 1 2.0 +ConsistencyChecks_046 True 1 2.0 +ConsistencyChecks_281 True 1 2.0 +ConsistencyChecks_227 True 0 2.0 +ConsistencyChecks_285 False 0 2.0 +ConsistencyChecks_079 False 1 2.0 +ConsistencyChecks_002 True 1 2.0 +ConsistencyChecks_212 True 1 2.0 +ConsistencyChecks_005 True 1 3.0 +ConsistencyChecks_141 True 1 3.0 +ConsistencyChecks_006 True 1 3.0 +ConsistencyChecks_224 True 0 3.0 +ConsistencyChecks_299 True 1 3.0 +ConsistencyChecks_009 True 1 3.0 +ConsistencyChecks_228 True 1 3.0 +ConsistencyChecks_286 True 1 3.0 +ConsistencyChecks_190 True 1 3.0 +ConsistencyChecks_298 False 1 3.0 +ConsistencyChecks_179 True 1 3.0 +ConsistencyChecks_283 True 1 3.0 +ConsistencyChecks_124 True 1 3.0 +ConsistencyChecks_252 False 0 3.0 +ConsistencyChecks_128 True 1 3.0 +ConsistencyChecks_259 False 1 3.0 +ConsistencyChecks_014 False 0 3.0 +ConsistencyChecks_077 True 0 3.0 +ConsistencyChecks_021 False 0 3.0 +ConsistencyChecks_255 True 1 3.0 +ConsistencyChecks_117 False 1 3.0 +ConsistencyChecks_035 True 0 3.0 +ConsistencyChecks_290 True 1 3.0 +ConsistencyChecks_256 True 1 3.0 +ConsistencyChecks_291 False 1 3.0 +ConsistencyChecks_192 False 1 3.0 +ConsistencyChecks_204 False 0 3.0 +ConsistencyChecks_272 False 0 3.0 +ConsistencyChecks_016 False 0 3.0 +ConsistencyChecks_133 True 0 3.0 +ConsistencyChecks_203 False 1 3.0 +ConsistencyChecks_015 True 1 3.0 +ConsistencyChecks_246 True 0 3.0 +ConsistencyChecks_238 False 0 3.0 +ConsistencyChecks_094 True 1 3.0 +ConsistencyChecks_112 True 0 3.0 +ConsistencyChecks_270 True 1 3.0 +ConsistencyChecks_105 False 1 3.0 +ConsistencyChecks_278 False 1 3.0 +ConsistencyChecks_013 False 0 3.0 +ConsistencyChecks_135 False 0 3.0 +ConsistencyChecks_070 True 1 3.0 +ConsistencyChecks_147 True 1 3.0 +ConsistencyChecks_110 True 0 3.0 +ConsistencyChecks_186 False 0 3.0 +ConsistencyChecks_232 False 0 3.0 +ConsistencyChecks_047 False 1 3.0 +ConsistencyChecks_282 True 1 3.0 +ConsistencyChecks_069 False 1 4.0 +ConsistencyChecks_148 False 0 4.0 +ConsistencyChecks_155 False 1 4.0 +ConsistencyChecks_222 True 1 4.0 +ConsistencyChecks_178 True 1 4.0 +ConsistencyChecks_024 True 0 4.0 +ConsistencyChecks_109 False 1 4.0 +ConsistencyChecks_051 False 1 4.0 +ConsistencyChecks_132 True 0 4.0 +ConsistencyChecks_209 True 1 4.0 +ConsistencyChecks_027 True 1 4.0 +ConsistencyChecks_176 True 0 4.0 +ConsistencyChecks_265 True 1 4.0 +ConsistencyChecks_225 True 1 4.0 +ConsistencyChecks_173 True 1 4.0 +ConsistencyChecks_017 True 0 4.0 +ConsistencyChecks_143 False 0 4.0 +ConsistencyChecks_200 True 1 4.0 +ConsistencyChecks_166 True 1 4.0 +ConsistencyChecks_074 True 1 4.0 +ConsistencyChecks_263 True 0 4.0 +ConsistencyChecks_205 True 1 4.0 +ConsistencyChecks_163 True 1 4.0 +ConsistencyChecks_118 True 1 4.0 +ConsistencyChecks_019 True 0 4.0 +ConsistencyChecks_030 True 1 4.0 +ConsistencyChecks_289 True 1 4.0 +ConsistencyChecks_067 False 0 4.0 +ConsistencyChecks_231 True 1 4.0 +ConsistencyChecks_114 False 1 4.0 +ConsistencyChecks_245 False 1 4.0 +ConsistencyChecks_149 False 1 4.0 +ConsistencyChecks_040 True 1 4.0 +ConsistencyChecks_049 True 1 4.0 +ConsistencyChecks_182 False 0 4.0 +ConsistencyChecks_025 False 1 4.0 +ConsistencyChecks_184 True 1 4.0 +ConsistencyChecks_061 False 0 4.0 +ConsistencyChecks_106 True 1 4.0 +ConsistencyChecks_271 False 0 4.0 +ConsistencyChecks_083 False 1 4.0 +ConsistencyChecks_144 True 0 4.0 +ConsistencyChecks_159 False 0 4.0 +ConsistencyChecks_138 True 1 4.0 +ConsistencyChecks_080 False 0 4.0 +ConsistencyChecks_250 True 0 4.0 +ConsistencyChecks_050 False 1 4.0 +ConsistencyChecks_217 True 1 4.0 diff --git a/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369.ind.tsv b/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369.ind.tsv index baeb3db1..29a51222 100644 --- a/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369.ind.tsv +++ b/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369.ind.tsv @@ -1,61 +1,61 @@ QSPRID pchembl_value_Mean_Label pchembl_value_Mean_Prediction -ConsistencyChecks_193 True False -ConsistencyChecks_292 True True -ConsistencyChecks_207 True False -ConsistencyChecks_288 True True -ConsistencyChecks_158 False False -ConsistencyChecks_119 True True -ConsistencyChecks_160 False False -ConsistencyChecks_012 True True -ConsistencyChecks_081 True True -ConsistencyChecks_102 True True -ConsistencyChecks_254 False True -ConsistencyChecks_058 True True -ConsistencyChecks_266 True True -ConsistencyChecks_034 True True -ConsistencyChecks_244 True True -ConsistencyChecks_151 True False -ConsistencyChecks_146 False False -ConsistencyChecks_230 True True -ConsistencyChecks_247 True True -ConsistencyChecks_195 True True -ConsistencyChecks_082 False False -ConsistencyChecks_257 True True -ConsistencyChecks_136 False False -ConsistencyChecks_113 True True -ConsistencyChecks_064 False False -ConsistencyChecks_107 False False -ConsistencyChecks_072 False True -ConsistencyChecks_101 True True -ConsistencyChecks_095 True True -ConsistencyChecks_150 True True -ConsistencyChecks_104 True True -ConsistencyChecks_287 True True -ConsistencyChecks_273 True False -ConsistencyChecks_099 True True -ConsistencyChecks_048 True True -ConsistencyChecks_122 True True -ConsistencyChecks_253 True False -ConsistencyChecks_279 True True -ConsistencyChecks_120 True False -ConsistencyChecks_065 True True -ConsistencyChecks_175 True True -ConsistencyChecks_097 True False -ConsistencyChecks_293 True True -ConsistencyChecks_165 True True -ConsistencyChecks_073 True True -ConsistencyChecks_007 False False -ConsistencyChecks_036 True True -ConsistencyChecks_223 False True -ConsistencyChecks_126 True True -ConsistencyChecks_208 True True -ConsistencyChecks_075 False True -ConsistencyChecks_276 False True -ConsistencyChecks_188 True True -ConsistencyChecks_233 True False -ConsistencyChecks_068 True True -ConsistencyChecks_032 False False -ConsistencyChecks_059 True True -ConsistencyChecks_078 True True -ConsistencyChecks_031 True False -ConsistencyChecks_241 True True +ConsistencyChecks_193 True 0 +ConsistencyChecks_292 True 1 +ConsistencyChecks_207 True 1 +ConsistencyChecks_288 True 0 +ConsistencyChecks_158 False 0 +ConsistencyChecks_119 True 1 +ConsistencyChecks_160 False 0 +ConsistencyChecks_012 True 1 +ConsistencyChecks_081 True 1 +ConsistencyChecks_102 True 1 +ConsistencyChecks_254 False 1 +ConsistencyChecks_058 True 1 +ConsistencyChecks_266 True 1 +ConsistencyChecks_034 True 1 +ConsistencyChecks_244 True 1 +ConsistencyChecks_151 True 1 +ConsistencyChecks_146 False 0 +ConsistencyChecks_230 True 1 +ConsistencyChecks_247 True 1 +ConsistencyChecks_195 True 1 +ConsistencyChecks_082 False 0 +ConsistencyChecks_257 True 1 +ConsistencyChecks_136 False 0 +ConsistencyChecks_113 True 1 +ConsistencyChecks_064 False 0 +ConsistencyChecks_107 False 0 +ConsistencyChecks_072 False 1 +ConsistencyChecks_101 True 0 +ConsistencyChecks_095 True 0 +ConsistencyChecks_150 True 0 +ConsistencyChecks_104 True 1 +ConsistencyChecks_287 True 1 +ConsistencyChecks_273 True 1 +ConsistencyChecks_099 True 1 +ConsistencyChecks_048 True 1 +ConsistencyChecks_122 True 1 +ConsistencyChecks_253 True 1 +ConsistencyChecks_279 True 1 +ConsistencyChecks_120 True 1 +ConsistencyChecks_065 True 1 +ConsistencyChecks_175 True 1 +ConsistencyChecks_097 True 0 +ConsistencyChecks_293 True 1 +ConsistencyChecks_165 True 1 +ConsistencyChecks_073 True 1 +ConsistencyChecks_007 False 1 +ConsistencyChecks_036 True 1 +ConsistencyChecks_223 False 1 +ConsistencyChecks_126 True 1 +ConsistencyChecks_208 True 1 +ConsistencyChecks_075 False 0 +ConsistencyChecks_276 False 0 +ConsistencyChecks_188 True 1 +ConsistencyChecks_233 True 0 +ConsistencyChecks_068 True 1 +ConsistencyChecks_032 False 0 +ConsistencyChecks_059 True 1 +ConsistencyChecks_078 True 1 +ConsistencyChecks_031 True 0 +ConsistencyChecks_241 True 1 diff --git a/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369.json b/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369.json index 477e27e4..8256a95d 100644 --- a/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369.json +++ b/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369.json @@ -1 +1 @@ -{"unfitted": true, "meta": ["sklearn.naive_bayes", "GaussianNB"], "params": {"priors": null, "var_smoothing": 1e-09}, "versions": ["sklearn", "1.2.1"]} \ No newline at end of file +{"unfitted": true, "meta": ["xgboost.sklearn", "XGBClassifier"], "params": {"objective": "binary:logistic", "base_score": null, "booster": null, "callbacks": null, "colsample_bylevel": null, "colsample_bynode": null, "colsample_bytree": null, "device": null, "early_stopping_rounds": null, "enable_categorical": false, "eval_metric": null, "feature_types": null, "gamma": null, "grow_policy": null, "importance_type": null, "interaction_constraints": null, "learning_rate": null, "max_bin": null, "max_cat_threshold": null, "max_cat_to_onehot": null, "max_delta_step": null, "max_depth": null, "max_leaves": null, "min_child_weight": null, "missing": NaN, "monotone_constraints": null, "multi_strategy": null, "n_estimators": null, "n_jobs": null, "num_parallel_tree": null, "random_state": 107420369, "reg_alpha": null, "reg_lambda": null, "sampling_method": null, "scale_pos_weight": null, "subsample": null, "tree_method": null, "validate_parameters": null, "verbosity": null}, "versions": ["xgboost", "2.0.3"]} \ No newline at end of file diff --git a/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369_meta.json b/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369_meta.json index 113b5963..cb2b85bc 100644 --- a/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369_meta.json +++ b/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369_meta.json @@ -24,550 +24,537 @@ 6.5 ], "_nClasses": 2, - "transformer": null, - "imputer": null + "imputer": null, + "transformer": null } } ], "nTargets": 1, "featureCalculators": [ { - "py/object": "qsprpred.data.descriptors.calculators.MoleculeDescriptorsCalculator", + "py/object": "qsprpred.data.descriptors.fingerprints.MorganFP", "py/state": { - "descSets": [ - { - "py/object": "qsprpred.data.descriptors.sets.FingerprintSet", - "py/state": { - "_isFP": true, - "fingerprintType": "MorganFP", - "_args": { - "py/tuple": [] - }, - "_kwargs": { - "radius": 2, - "nBits": 256 - }, - "_keepindices": [ - 0, - 1, - 2, - 3, - 4, - 5, - 6, - 7, - 8, - 9, - 11, - 12, - 13, - 14, - 15, - 16, - 17, - 18, - 20, - 21, - 22, - 23, - 24, - 25, - 26, - 27, - 28, - 29, - 30, - 31, - 32, - 33, - 34, - 36, - 37, - 38, - 39, - 40, - 41, - 42, - 43, - 44, - 45, - 46, - 47, - 48, - 50, - 51, - 52, - 54, - 55, - 56, - 57, - 58, - 59, - 60, - 61, - 62, - 63, - 65, - 66, - 67, - 68, - 69, - 71, - 72, - 73, - 74, - 75, - 77, - 78, - 79, - 80, - 82, - 83, - 84, - 85, - 86, - 87, - 88, - 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- "descriptors": [ - "0", - "1", - "2", - "3", - "4", - "5", - "6", - "7", - "8", - "9", - "11", - "12", - "13", - "14", - "15", - "16", - "17", - "18", - "20", - "21", - "22", - "23", - "24", - "25", - "26", - "27", - "28", - "29", - "30", - "31", - "32", - "33", - "34", - "36", - "37", - "38", - "39", - "40", - "41", - "42", - "43", - "44", - "45", - "46", - "47", - "48", - "50", - "51", - "52", - "54", - "55", - "56", - "57", - "58", - "59", - "60", - "61", - "62", - "63", - "65", - "66", - "67", - "68", - "69", - "71", - "72", - "73", - "74", - "75", - "77", - "78", - "79", - "80", - "82", - "83", - "84", - "85", - "86", - "87", - "88", - "89", - "90", - "91", - "92", - "93", - "94", - "95", - "96", - "98", - "99", - "101", - "102", - "103", - "104", - "105", - "106", - "108", - "109", - "110", - "111", - "112", - "113", - "114", - "115", - "117", - "118", - "119", - "120", - "121", - "122", - "123", - "124", - "125", - "126", - "127", - "128", - "129", - "131", - "132", - "133", - 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"qsprpred.data.descriptors.sets.RDKitDescs", - "py/state": { - "_isFP": false, - "_descriptors": [ - "BCUT2D_CHGLO", - "EState_VSA1", - "EState_VSA2", - "EState_VSA7", - "FractionCSP3", - "MaxAbsEStateIndex", - "MaxEStateIndex", - "MinPartialCharge", - "NumAromaticRings", - "NumSaturatedHeterocycles", - "PEOE_VSA11", - "PEOE_VSA4", - "SlogP_VSA12", - "SlogP_VSA4", - "fr_Al_OH", - "fr_Al_OH_noTert", - "fr_ArN", - "fr_Ar_NH", - "fr_NH2", - "fr_Ndealkylation1", - "fr_Nhpyrrole", - "fr_aryl_methyl", - "fr_furan", - "fr_imidazole", - "fr_para_hydroxylation", - "fr_piperzine", - "fr_thiazole" - ], - "include3D": false, - "descriptors": [ - "BCUT2D_CHGLO", - "EState_VSA1", - "EState_VSA2", - "EState_VSA7", - "FractionCSP3", - "MaxAbsEStateIndex", - "MaxEStateIndex", - "MinPartialCharge", - "NumAromaticRings", - "NumSaturatedHeterocycles", - "PEOE_VSA11", - "PEOE_VSA4", - "SlogP_VSA12", - "SlogP_VSA4", - "fr_Al_OH", - "fr_Al_OH_noTert", - "fr_ArN", - "fr_Ar_NH", - "fr_NH2", - "fr_Ndealkylation1", - "fr_Nhpyrrole", - "fr_aryl_methyl", - "fr_furan", - "fr_imidazole", - "fr_para_hydroxylation", - "fr_piperzine", - "fr_thiazole" - ] - } - } + "idProp": "QSPRID", + "_usedBits": [ + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 28, + 29, + 30, + 31, + 32, + 33, + 34, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 47, + 48, + 50, + 51, + 52, + 54, + 55, + 56, + 57, + 58, + 59, + 60, + 61, + 62, + 63, + 65, + 66, + 67, + 68, + 69, + 71, + 72, + 73, + 74, + 75, + 77, + 78, + 79, + 80, + 82, + 83, + 84, + 85, + 86, + 87, + 88, + 89, + 90, + 91, + 92, + 93, + 94, + 95, + 96, + 98, + 99, + 101, + 102, + 103, + 104, + 105, + 106, + 108, + 109, + 110, + 111, + 112, + 113, + 114, + 115, + 117, + 118, + 119, + 120, + 121, + 122, + 123, + 124, + 125, + 126, + 127, + 128, + 129, + 131, + 132, + 133, + 134, + 135, + 136, + 137, + 138, + 139, + 140, + 141, + 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"MorganFP_16", + "MorganFP_17", + "MorganFP_18", + "MorganFP_20", + "MorganFP_21", + "MorganFP_22", + "MorganFP_23", + "MorganFP_24", + "MorganFP_25", + "MorganFP_26", + "MorganFP_27", + "MorganFP_28", + "MorganFP_29", + "MorganFP_30", + "MorganFP_31", + "MorganFP_32", + "MorganFP_33", + "MorganFP_34", + "MorganFP_36", + "MorganFP_37", + "MorganFP_38", + "MorganFP_39", + "MorganFP_40", + "MorganFP_41", + "MorganFP_42", + "MorganFP_43", + "MorganFP_44", + "MorganFP_45", + "MorganFP_46", + "MorganFP_47", + "MorganFP_48", + "MorganFP_50", + "MorganFP_51", + "MorganFP_52", + "MorganFP_54", + "MorganFP_55", + "MorganFP_56", + "MorganFP_57", + "MorganFP_58", + "MorganFP_59", + "MorganFP_60", + "MorganFP_61", + "MorganFP_62", + "MorganFP_63", + "MorganFP_65", + "MorganFP_66", + "MorganFP_67", + "MorganFP_68", + "MorganFP_69", + "MorganFP_71", + "MorganFP_72", + "MorganFP_73", + "MorganFP_74", + "MorganFP_75", + "MorganFP_77", + "MorganFP_78", + "MorganFP_79", + "MorganFP_80", + "MorganFP_82", + "MorganFP_83", + "MorganFP_84", + "MorganFP_85", + "MorganFP_86", + "MorganFP_87", + "MorganFP_88", + "MorganFP_89", + "MorganFP_90", + "MorganFP_91", + "MorganFP_92", + "MorganFP_93", + "MorganFP_94", + "MorganFP_95", + "MorganFP_96", + "MorganFP_98", + "MorganFP_99", + "MorganFP_101", + "MorganFP_102", + "MorganFP_103", + "MorganFP_104", + "MorganFP_105", + "MorganFP_106", + "MorganFP_108", + "MorganFP_109", + "MorganFP_110", + "MorganFP_111", + "MorganFP_112", + "MorganFP_113", + "MorganFP_114", + "MorganFP_115", + "MorganFP_117", + "MorganFP_118", + "MorganFP_119", + "MorganFP_120", + "MorganFP_121", + "MorganFP_122", + "MorganFP_123", + "MorganFP_124", + "MorganFP_125", + "MorganFP_126", + "MorganFP_127", + "MorganFP_128", + "MorganFP_129", + "MorganFP_131", + "MorganFP_132", + "MorganFP_133", + "MorganFP_134", + "MorganFP_135", + "MorganFP_136", + "MorganFP_137", + "MorganFP_138", + "MorganFP_139", + "MorganFP_140", + "MorganFP_141", + "MorganFP_142", + "MorganFP_144", + "MorganFP_145", + "MorganFP_146", + "MorganFP_147", + "MorganFP_148", + "MorganFP_149", + "MorganFP_150", + "MorganFP_151", + "MorganFP_152", + "MorganFP_153", + "MorganFP_154", + "MorganFP_155", + "MorganFP_156", + "MorganFP_157", + "MorganFP_158", + "MorganFP_160", + "MorganFP_161", + "MorganFP_162", + "MorganFP_163", + "MorganFP_164", + "MorganFP_165", + "MorganFP_166", + "MorganFP_167", + "MorganFP_168", + "MorganFP_169", + "MorganFP_170", + "MorganFP_172", + "MorganFP_173", + "MorganFP_174", + "MorganFP_175", + "MorganFP_177", + "MorganFP_178", + "MorganFP_179", + "MorganFP_182", + "MorganFP_183", + "MorganFP_184", + "MorganFP_185", + "MorganFP_186", + "MorganFP_187", + "MorganFP_188", + "MorganFP_189", + "MorganFP_191", + "MorganFP_192", + "MorganFP_193", + "MorganFP_194", + "MorganFP_195", + "MorganFP_196", + "MorganFP_197", + "MorganFP_198", + "MorganFP_199", + "MorganFP_200", + "MorganFP_201", + "MorganFP_202", + "MorganFP_203", + "MorganFP_204", + "MorganFP_205", + "MorganFP_206", + "MorganFP_207", + "MorganFP_208", + "MorganFP_209", + "MorganFP_210", + "MorganFP_211", + "MorganFP_212", + "MorganFP_213", + "MorganFP_214", + "MorganFP_215", + "MorganFP_216", + "MorganFP_217", + "MorganFP_218", + "MorganFP_219", + "MorganFP_221", + "MorganFP_226", + "MorganFP_228", + "MorganFP_229", + "MorganFP_230", + "MorganFP_231", + "MorganFP_232", + "MorganFP_233", + "MorganFP_234", + "MorganFP_235", + "MorganFP_237", + "MorganFP_239", + "MorganFP_241", + "MorganFP_242", + "MorganFP_243", + "MorganFP_244", + "MorganFP_245", + "MorganFP_246", + "MorganFP_247", + "MorganFP_248", + "MorganFP_249", + "MorganFP_250", + "MorganFP_251", + "MorganFP_252", + "MorganFP_255" + ] + } + }, + { + "py/object": "qsprpred.data.descriptors.sets.RDKitDescs", + "py/state": { + "idProp": "QSPRID", + "_descriptors": [ + "BCUT2D_CHGLO", + "EState_VSA1", + "EState_VSA2", + "EState_VSA7", + "FractionCSP3", + "MaxAbsEStateIndex", + "MaxEStateIndex", + "MinPartialCharge", + 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"MorganFP_0", + "MorganFP_1", + "MorganFP_2", + "MorganFP_3", + "MorganFP_4", + "MorganFP_5", + "MorganFP_6", + "MorganFP_7", + "MorganFP_8", + "MorganFP_9", + "MorganFP_11", + "MorganFP_12", + "MorganFP_13", + "MorganFP_14", + "MorganFP_15", + "MorganFP_16", + "MorganFP_17", + "MorganFP_18", + "MorganFP_20", + "MorganFP_21", + "MorganFP_22", + "MorganFP_23", + "MorganFP_24", + "MorganFP_25", + "MorganFP_26", + "MorganFP_27", + "MorganFP_28", + "MorganFP_29", + "MorganFP_30", + "MorganFP_31", + "MorganFP_32", + "MorganFP_33", + "MorganFP_34", + "MorganFP_36", + "MorganFP_37", + "MorganFP_38", + "MorganFP_39", + "MorganFP_40", + "MorganFP_41", + "MorganFP_42", + "MorganFP_43", + "MorganFP_44", + "MorganFP_45", + "MorganFP_46", + "MorganFP_47", + "MorganFP_48", + "MorganFP_50", + "MorganFP_51", + "MorganFP_52", + "MorganFP_54", + "MorganFP_55", + "MorganFP_56", + "MorganFP_57", + "MorganFP_58", + "MorganFP_59", + "MorganFP_60", + "MorganFP_61", + "MorganFP_62", + "MorganFP_63", + "MorganFP_65", + "MorganFP_66", + "MorganFP_67", + "MorganFP_68", + "MorganFP_69", + "MorganFP_71", + "MorganFP_72", + "MorganFP_73", + "MorganFP_74", + "MorganFP_75", + "MorganFP_77", + "MorganFP_78", + "MorganFP_79", + "MorganFP_80", + "MorganFP_82", + "MorganFP_83", + "MorganFP_84", + "MorganFP_85", + "MorganFP_86", + "MorganFP_87", + "MorganFP_88", + "MorganFP_89", + "MorganFP_90", + "MorganFP_91", + "MorganFP_92", + "MorganFP_93", + "MorganFP_94", + "MorganFP_95", + "MorganFP_96", + "MorganFP_98", + "MorganFP_99", + "MorganFP_101", + "MorganFP_102", + "MorganFP_103", + "MorganFP_104", + "MorganFP_105", + "MorganFP_106", + "MorganFP_108", + "MorganFP_109", + "MorganFP_110", + "MorganFP_111", + "MorganFP_112", + "MorganFP_113", + "MorganFP_114", + "MorganFP_115", + "MorganFP_117", + "MorganFP_118", + "MorganFP_119", + "MorganFP_120", + "MorganFP_121", + "MorganFP_122", + "MorganFP_123", + "MorganFP_124", + "MorganFP_125", + "MorganFP_126", + "MorganFP_127", + "MorganFP_128", + "MorganFP_129", + "MorganFP_131", + "MorganFP_132", + "MorganFP_133", + "MorganFP_134", + "MorganFP_135", + "MorganFP_136", + "MorganFP_137", + "MorganFP_138", + "MorganFP_139", + "MorganFP_140", + "MorganFP_141", + "MorganFP_142", + "MorganFP_144", + "MorganFP_145", + "MorganFP_146", + "MorganFP_147", + "MorganFP_148", + "MorganFP_149", + "MorganFP_150", + "MorganFP_151", + "MorganFP_152", + "MorganFP_153", + "MorganFP_154", + "MorganFP_155", + "MorganFP_156", + "MorganFP_157", + "MorganFP_158", + "MorganFP_160", + "MorganFP_161", + "MorganFP_162", + "MorganFP_163", + "MorganFP_164", + "MorganFP_165", + "MorganFP_166", + "MorganFP_167", + "MorganFP_168", + "MorganFP_169", + "MorganFP_170", + "MorganFP_172", + "MorganFP_173", + "MorganFP_174", + "MorganFP_175", + "MorganFP_177", + "MorganFP_178", + "MorganFP_179", + "MorganFP_182", + "MorganFP_183", + "MorganFP_184", + "MorganFP_185", + "MorganFP_186", + "MorganFP_187", + "MorganFP_188", + "MorganFP_189", + "MorganFP_191", + "MorganFP_192", + "MorganFP_193", + "MorganFP_194", + "MorganFP_195", + "MorganFP_196", + "MorganFP_197", + "MorganFP_198", + "MorganFP_199", + "MorganFP_200", + "MorganFP_201", + "MorganFP_202", + "MorganFP_203", + "MorganFP_204", + "MorganFP_205", + "MorganFP_206", + "MorganFP_207", + "MorganFP_208", + "MorganFP_209", + "MorganFP_210", + "MorganFP_211", + "MorganFP_212", + "MorganFP_213", + "MorganFP_214", + "MorganFP_215", + "MorganFP_216", + "MorganFP_217", + "MorganFP_218", + "MorganFP_219", + "MorganFP_221", + "MorganFP_226", + "MorganFP_228", + "MorganFP_229", + "MorganFP_230", + "MorganFP_231", + "MorganFP_232", + "MorganFP_233", + "MorganFP_234", + "MorganFP_235", + "MorganFP_237", + "MorganFP_239", + "MorganFP_241", + "MorganFP_242", + "MorganFP_243", + "MorganFP_244", + "MorganFP_245", + "MorganFP_246", + "MorganFP_247", + "MorganFP_248", + "MorganFP_249", + "MorganFP_250", + "MorganFP_251", + "MorganFP_252", + "MorganFP_255", + "BCUT2D_CHGLO", + "EState_VSA1", + "EState_VSA2", + "EState_VSA7", + "FractionCSP3", + "MaxAbsEStateIndex", + "MaxEStateIndex", + "MinPartialCharge", + "NumAromaticRings", + "NumSaturatedHeterocycles", + "PEOE_VSA11", + "PEOE_VSA4", + "SlogP_VSA12", + "SlogP_VSA4", + "fr_Al_OH", + "fr_Al_OH_noTert", + "fr_ArN", + "fr_Ar_NH", + "fr_NH2", + "fr_Ndealkylation1", + "fr_Nhpyrrole", + "fr_aryl_methyl", + "fr_furan", + "fr_imidazole", + "fr_para_hydroxylation", + "fr_piperzine", + "fr_thiazole" ] ] }, "versions": { "py/tuple": [ "sklearn", - "1.2.1" + "1.4.0" ] } } } }, "earlyStopping": null, - "parameters": null, - "alg": "sklearn.naive_bayes.GaussianNB", + "parameters": { + "random_state": 107420369 + }, + "alg": "xgboost.sklearn.XGBClassifier", "randomState": 107420369, "estimator": "./ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369.json" } diff --git a/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369_replica.json b/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369_replica.json index b1697cad..f094cf9b 100644 --- a/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369_replica.json +++ b/testing/test_consistency/expected/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369_replica.json @@ -10,18 +10,10 @@ }, "descriptors": [ { - "py/object": "qsprpred.data.descriptors.sets.FingerprintSet", + "py/object": "qsprpred.data.descriptors.fingerprints.MorganFP", "py/state": { - "_isFP": true, - "fingerprintType": "MorganFP", - "_args": { - "py/tuple": [] - }, - "_kwargs": { - "radius": 2, - "nBits": 256 - }, - "_keepindices": [ + "idProp": "QSPRID", + "_usedBits": [ 0, 1, 2, @@ -279,270 +271,273 @@ 254, 255 ], + "radius": 2, + "nBits": 256, + "kwargs": {}, "descriptors": [ - "0", - "1", - "2", - "3", - "4", - "5", - "6", - "7", - "8", - "9", - "10", - "11", - "12", - "13", - "14", - "15", - "16", - "17", - "18", - "19", - "20", - "21", - "22", - "23", - "24", - "25", - "26", - "27", - "28", - "29", - "30", - "31", - "32", - "33", - "34", - "35", - "36", - "37", - "38", - "39", - "40", - "41", - "42", - "43", - "44", - "45", - "46", - "47", - "48", - "49", - "50", - "51", - "52", - "53", - "54", - "55", - "56", - "57", - "58", - "59", - "60", - "61", - "62", - "63", - "64", - "65", - "66", - "67", - "68", - "69", - "70", - "71", - "72", - "73", - "74", - "75", - "76", - "77", - "78", - "79", - "80", - "81", - "82", - "83", - "84", - "85", - "86", - "87", - "88", - "89", - "90", - "91", - "92", - "93", - "94", - "95", - "96", - "97", - "98", - "99", - "100", - "101", - "102", - "103", - "104", - "105", - "106", - "107", - "108", - "109", - "110", - "111", - "112", - "113", - "114", - "115", - "116", - "117", - "118", - "119", - "120", - "121", - "122", - "123", - "124", - "125", - "126", - "127", - "128", - "129", - "130", - "131", - "132", - "133", - "134", - "135", - "136", - "137", - "138", - "139", - "140", - "141", - "142", - "143", - "144", - "145", - "146", - "147", - "148", - "149", - "150", - "151", - "152", - "153", - "154", - "155", - "156", - "157", - "158", - "159", - "160", - "161", - "162", - "163", - "164", - "165", - "166", - "167", - "168", - "169", - "170", - "171", - "172", - "173", - "174", - "175", - "176", - "177", - "178", - "179", - "180", - "181", - "182", - "183", - "184", - "185", - "186", - "187", - "188", - "189", - "190", - "191", - "192", - "193", - "194", - "195", - "196", - "197", - "198", - "199", - "200", - "201", - "202", - "203", - "204", - "205", - "206", - "207", - "208", - "209", - "210", - "211", - "212", - "213", - "214", - "215", - "216", - "217", - "218", - "219", - "220", - "221", - "222", - "223", - "224", - "225", - "226", - "227", - "228", - "229", - "230", - "231", - "232", - "233", - "234", - "235", - "236", - "237", - "238", - "239", - "240", - "241", - "242", - "243", - "244", - "245", - "246", - "247", - "248", - "249", - "250", - "251", - "252", - "253", - "254", - "255" + "MorganFP_0", + "MorganFP_1", + "MorganFP_2", + "MorganFP_3", + "MorganFP_4", + "MorganFP_5", + "MorganFP_6", + "MorganFP_7", + "MorganFP_8", + "MorganFP_9", + "MorganFP_10", + "MorganFP_11", + "MorganFP_12", + "MorganFP_13", + "MorganFP_14", + "MorganFP_15", + "MorganFP_16", + "MorganFP_17", + "MorganFP_18", + "MorganFP_19", + "MorganFP_20", + "MorganFP_21", + "MorganFP_22", + "MorganFP_23", + "MorganFP_24", + "MorganFP_25", + "MorganFP_26", + "MorganFP_27", + "MorganFP_28", + "MorganFP_29", + "MorganFP_30", + "MorganFP_31", + "MorganFP_32", + "MorganFP_33", + "MorganFP_34", + "MorganFP_35", + "MorganFP_36", + "MorganFP_37", + "MorganFP_38", + "MorganFP_39", + "MorganFP_40", + "MorganFP_41", + "MorganFP_42", + "MorganFP_43", + "MorganFP_44", + "MorganFP_45", + "MorganFP_46", + "MorganFP_47", + "MorganFP_48", + "MorganFP_49", + "MorganFP_50", + "MorganFP_51", + "MorganFP_52", + "MorganFP_53", + "MorganFP_54", + "MorganFP_55", + "MorganFP_56", + "MorganFP_57", + "MorganFP_58", + "MorganFP_59", + "MorganFP_60", + "MorganFP_61", + "MorganFP_62", + "MorganFP_63", + "MorganFP_64", + "MorganFP_65", + "MorganFP_66", + "MorganFP_67", + "MorganFP_68", + "MorganFP_69", + "MorganFP_70", + "MorganFP_71", + "MorganFP_72", + "MorganFP_73", + "MorganFP_74", + "MorganFP_75", + "MorganFP_76", + "MorganFP_77", + "MorganFP_78", + "MorganFP_79", + "MorganFP_80", + "MorganFP_81", + "MorganFP_82", + "MorganFP_83", + "MorganFP_84", + "MorganFP_85", + "MorganFP_86", + "MorganFP_87", + "MorganFP_88", + "MorganFP_89", + "MorganFP_90", + "MorganFP_91", + "MorganFP_92", + "MorganFP_93", + "MorganFP_94", + "MorganFP_95", + "MorganFP_96", + "MorganFP_97", + "MorganFP_98", + "MorganFP_99", + "MorganFP_100", + "MorganFP_101", + "MorganFP_102", + "MorganFP_103", + "MorganFP_104", + "MorganFP_105", + "MorganFP_106", + "MorganFP_107", + "MorganFP_108", + "MorganFP_109", + "MorganFP_110", + "MorganFP_111", + "MorganFP_112", + "MorganFP_113", + "MorganFP_114", + "MorganFP_115", + "MorganFP_116", + "MorganFP_117", + "MorganFP_118", + "MorganFP_119", + "MorganFP_120", + "MorganFP_121", + "MorganFP_122", + "MorganFP_123", + "MorganFP_124", + "MorganFP_125", + "MorganFP_126", + "MorganFP_127", + "MorganFP_128", + "MorganFP_129", + "MorganFP_130", + "MorganFP_131", + "MorganFP_132", + "MorganFP_133", + "MorganFP_134", + "MorganFP_135", + "MorganFP_136", + "MorganFP_137", + "MorganFP_138", + "MorganFP_139", + "MorganFP_140", + "MorganFP_141", + "MorganFP_142", + "MorganFP_143", + "MorganFP_144", + "MorganFP_145", + "MorganFP_146", + "MorganFP_147", + "MorganFP_148", + "MorganFP_149", + "MorganFP_150", + "MorganFP_151", + "MorganFP_152", + "MorganFP_153", + "MorganFP_154", + "MorganFP_155", + "MorganFP_156", + "MorganFP_157", + "MorganFP_158", + "MorganFP_159", + "MorganFP_160", + "MorganFP_161", + "MorganFP_162", + "MorganFP_163", + "MorganFP_164", + "MorganFP_165", + "MorganFP_166", + "MorganFP_167", + "MorganFP_168", + "MorganFP_169", + "MorganFP_170", + "MorganFP_171", + "MorganFP_172", + "MorganFP_173", + "MorganFP_174", + "MorganFP_175", + "MorganFP_176", + "MorganFP_177", + "MorganFP_178", + "MorganFP_179", + "MorganFP_180", + "MorganFP_181", + "MorganFP_182", + "MorganFP_183", + "MorganFP_184", + "MorganFP_185", + "MorganFP_186", + "MorganFP_187", + "MorganFP_188", + "MorganFP_189", + "MorganFP_190", + "MorganFP_191", + "MorganFP_192", + "MorganFP_193", + "MorganFP_194", + "MorganFP_195", + "MorganFP_196", + "MorganFP_197", + "MorganFP_198", + "MorganFP_199", + "MorganFP_200", + "MorganFP_201", + "MorganFP_202", + "MorganFP_203", + "MorganFP_204", + "MorganFP_205", + "MorganFP_206", + "MorganFP_207", + "MorganFP_208", + "MorganFP_209", + "MorganFP_210", + "MorganFP_211", + "MorganFP_212", + "MorganFP_213", + "MorganFP_214", + "MorganFP_215", + "MorganFP_216", + "MorganFP_217", + "MorganFP_218", + "MorganFP_219", + "MorganFP_220", + "MorganFP_221", + "MorganFP_222", + "MorganFP_223", + "MorganFP_224", + "MorganFP_225", + "MorganFP_226", + "MorganFP_227", + "MorganFP_228", + "MorganFP_229", + "MorganFP_230", + "MorganFP_231", + "MorganFP_232", + "MorganFP_233", + "MorganFP_234", + "MorganFP_235", + "MorganFP_236", + "MorganFP_237", + "MorganFP_238", + "MorganFP_239", + "MorganFP_240", + "MorganFP_241", + "MorganFP_242", + "MorganFP_243", + "MorganFP_244", + "MorganFP_245", + "MorganFP_246", + "MorganFP_247", + "MorganFP_248", + "MorganFP_249", + "MorganFP_250", + "MorganFP_251", + "MorganFP_252", + "MorganFP_253", + "MorganFP_254", + "MorganFP_255" ] } }, { "py/object": "qsprpred.data.descriptors.sets.RDKitDescs", "py/state": { - "_isFP": false, + "idProp": "QSPRID", "_descriptors": [ "AvgIpc", "BCUT2D_CHGHI", @@ -992,8 +987,8 @@ 6.5 ], "_nClasses": 2, - "transformer": null, - "imputer": null + "imputer": null, + "transformer": null } } ], @@ -1028,7 +1023,7 @@ "with_mean": true, "with_std": true, "copy": true, - "_sklearn_version": "1.2.1" + "_sklearn_version": "1.4.0" } }, "feature_fill_value": 0.0, @@ -1037,7 +1032,7 @@ "optimizer": null, "assessors": [ { - "py/object": "qsprpred.models.assessment_methods.CrossValAssessor", + "py/object": "qsprpred.models.assessment.methods.CrossValAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1046,12 +1041,18 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._ThresholdScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._ranking.roc_auc_score" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": { + "py/tuple": [ + "decision_function", + "predict_proba" + ] + } }, "name": "roc_auc_score" }, @@ -1060,7 +1061,7 @@ "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.CrossValAssessor", + "py/object": "qsprpred.models.assessment.methods.CrossValAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1069,12 +1070,13 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._classification.matthews_corrcoef" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": "predict" }, "name": "matthews_corrcoef" }, @@ -1083,7 +1085,7 @@ "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.TestSetAssessor", + "py/object": "qsprpred.models.assessment.methods.TestSetAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1092,12 +1094,18 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._ThresholdScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._ranking.roc_auc_score" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": { + "py/tuple": [ + "decision_function", + "predict_proba" + ] + } }, "name": "roc_auc_score" }, @@ -1105,7 +1113,7 @@ "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.TestSetAssessor", + "py/object": "qsprpred.models.assessment.methods.TestSetAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1114,12 +1122,13 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._classification.matthews_corrcoef" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": "predict" }, "name": "matthews_corrcoef" }, @@ -1128,7 +1137,7 @@ } ], "randomSeed": 107420369, - "model": "/home/sichom/projects/QSPRpred/testing/test_consistency/data/models/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369_meta.json", + "model": "/zfsdata/data/helle/01_MainProjects/03_QSPRpred/Scripts/QSPRpred/testing/test_consistency/data/models/ConsistencyChecksCLS_107420369/ConsistencyChecksCLS_107420369_meta.json", "ds": null, "results": null } diff --git a/testing/test_consistency/expected/ConsistencyChecksCLS_1181241943/ConsistencyChecksCLS_1181241943.cv.tsv b/testing/test_consistency/expected/ConsistencyChecksCLS_1181241943/ConsistencyChecksCLS_1181241943.cv.tsv new file mode 100644 index 00000000..f89899ea --- /dev/null +++ b/testing/test_consistency/expected/ConsistencyChecksCLS_1181241943/ConsistencyChecksCLS_1181241943.cv.tsv @@ -0,0 +1,241 @@ +QSPRID pchembl_value_Mean_Label pchembl_value_Mean_Prediction Fold +ConsistencyChecks_215 False False 0.0 +ConsistencyChecks_133 True True 0.0 +ConsistencyChecks_125 False False 0.0 +ConsistencyChecks_123 True True 0.0 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+ "MorganFP_85", + "MorganFP_86", + "MorganFP_87", + "MorganFP_88", + "MorganFP_89", + "MorganFP_90", + "MorganFP_91", + "MorganFP_92", + "MorganFP_93", + "MorganFP_94", + "MorganFP_95", + "MorganFP_96", + "MorganFP_98", + "MorganFP_99", + "MorganFP_101", + "MorganFP_102", + "MorganFP_103", + "MorganFP_104", + "MorganFP_105", + "MorganFP_106", + "MorganFP_108", + "MorganFP_109", + "MorganFP_110", + "MorganFP_111", + "MorganFP_112", + "MorganFP_113", + "MorganFP_114", + "MorganFP_115", + "MorganFP_117", + "MorganFP_118", + "MorganFP_119", + "MorganFP_120", + "MorganFP_121", + "MorganFP_122", + "MorganFP_123", + "MorganFP_124", + "MorganFP_125", + "MorganFP_126", + "MorganFP_127", + "MorganFP_128", + "MorganFP_129", + "MorganFP_131", + "MorganFP_132", + "MorganFP_133", + "MorganFP_134", + "MorganFP_135", + "MorganFP_136", + "MorganFP_137", + "MorganFP_138", + "MorganFP_139", + "MorganFP_140", + "MorganFP_141", + "MorganFP_142", + "MorganFP_144", + "MorganFP_145", + "MorganFP_146", + "MorganFP_147", + "MorganFP_148", + "MorganFP_149", + "MorganFP_150", + "MorganFP_151", + "MorganFP_152", + "MorganFP_153", + "MorganFP_154", + "MorganFP_155", + "MorganFP_156", + "MorganFP_157", + "MorganFP_158", + "MorganFP_160", + "MorganFP_161", + "MorganFP_162", + "MorganFP_163", + "MorganFP_164", + "MorganFP_165", + "MorganFP_166", + "MorganFP_167", + "MorganFP_168", + "MorganFP_169", + "MorganFP_170", + "MorganFP_172", + "MorganFP_173", + "MorganFP_174", + "MorganFP_175", + "MorganFP_177", + "MorganFP_178", + "MorganFP_179", + "MorganFP_182", + "MorganFP_183", + "MorganFP_184", + "MorganFP_185", + "MorganFP_186", + "MorganFP_187", + "MorganFP_188", + "MorganFP_189", + "MorganFP_191", + "MorganFP_192", + "MorganFP_193", + "MorganFP_194", + "MorganFP_195", + "MorganFP_196", + "MorganFP_197", + "MorganFP_198", + "MorganFP_199", + "MorganFP_200", + "MorganFP_201", + "MorganFP_202", + "MorganFP_203", + "MorganFP_204", + "MorganFP_205", + "MorganFP_206", + "MorganFP_207", + "MorganFP_208", + "MorganFP_209", + "MorganFP_210", + "MorganFP_211", + "MorganFP_212", + "MorganFP_213", + "MorganFP_214", + "MorganFP_215", + "MorganFP_216", + "MorganFP_217", + "MorganFP_218", + "MorganFP_219", + "MorganFP_221", + "MorganFP_226", + "MorganFP_228", + "MorganFP_229", + "MorganFP_230", + "MorganFP_231", + "MorganFP_232", + "MorganFP_233", + "MorganFP_234", + "MorganFP_235", + "MorganFP_237", + "MorganFP_239", + "MorganFP_241", + "MorganFP_242", + "MorganFP_243", + "MorganFP_244", + "MorganFP_245", + "MorganFP_246", + "MorganFP_247", + "MorganFP_248", + "MorganFP_249", + "MorganFP_250", + "MorganFP_251", + "MorganFP_252", + "MorganFP_254", + "MorganFP_255", + "BCUT2D_CHGLO", + "EState_VSA1", + "EState_VSA2", + "EState_VSA7", + "MaxAbsEStateIndex", + "MaxEStateIndex", + "NumAliphaticHeterocycles", + "NumSaturatedHeterocycles", + "PEOE_VSA11", + "PEOE_VSA4", + "PEOE_VSA5", + "SlogP_VSA12", + "fr_ArN", + "fr_Ar_NH", + "fr_NH2", + "fr_Ndealkylation1", + "fr_Nhpyrrole", + "fr_aryl_methyl", + "fr_ether", + "fr_furan", + "fr_halogen", + "fr_imidazole", + "fr_piperzine", + "fr_thiazole" + ] + ] + }, + "versions": { + "py/tuple": [ + "sklearn", + "1.4.0" + ] + } + } + } + }, + "earlyStopping": null, + "parameters": null, + "alg": "sklearn.naive_bayes.GaussianNB", + "randomState": 1181241943, + "estimator": "./ConsistencyChecksCLS_1181241943/ConsistencyChecksCLS_1181241943.json" + } +} \ No newline at end of file diff --git a/testing/test_consistency/expected/ConsistencyChecksCLS_2746317213/ConsistencyChecksCLS_2746317213_replica.json b/testing/test_consistency/expected/ConsistencyChecksCLS_1181241943/ConsistencyChecksCLS_1181241943_replica.json similarity index 71% rename from testing/test_consistency/expected/ConsistencyChecksCLS_2746317213/ConsistencyChecksCLS_2746317213_replica.json rename to testing/test_consistency/expected/ConsistencyChecksCLS_1181241943/ConsistencyChecksCLS_1181241943_replica.json index 906611c0..9dd78989 100644 --- a/testing/test_consistency/expected/ConsistencyChecksCLS_2746317213/ConsistencyChecksCLS_2746317213_replica.json +++ b/testing/test_consistency/expected/ConsistencyChecksCLS_1181241943/ConsistencyChecksCLS_1181241943_replica.json @@ -10,18 +10,10 @@ }, "descriptors": [ { - "py/object": "qsprpred.data.descriptors.sets.FingerprintSet", + "py/object": "qsprpred.data.descriptors.fingerprints.MorganFP", "py/state": { - "_isFP": true, - "fingerprintType": "MorganFP", - "_args": { - "py/tuple": [] - }, - "_kwargs": { - "radius": 2, - "nBits": 256 - }, - "_keepindices": [ + "idProp": "QSPRID", + "_usedBits": [ 0, 1, 2, @@ -279,270 +271,273 @@ 254, 255 ], + "radius": 2, + "nBits": 256, + "kwargs": {}, "descriptors": [ - "0", - "1", - "2", - "3", - "4", - "5", - "6", - "7", - "8", - "9", - "10", - "11", - "12", - "13", - "14", - "15", - "16", - "17", - "18", - "19", - "20", - "21", - "22", - "23", - "24", - "25", - "26", - "27", - "28", - "29", - "30", - "31", - "32", - "33", - "34", - "35", - 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"MorganFP_5", + "MorganFP_6", + "MorganFP_7", + "MorganFP_8", + "MorganFP_9", + "MorganFP_10", + "MorganFP_11", + "MorganFP_12", + "MorganFP_13", + "MorganFP_14", + "MorganFP_15", + "MorganFP_16", + "MorganFP_17", + "MorganFP_18", + "MorganFP_19", + "MorganFP_20", + "MorganFP_21", + "MorganFP_22", + "MorganFP_23", + "MorganFP_24", + "MorganFP_25", + "MorganFP_26", + "MorganFP_27", + "MorganFP_28", + "MorganFP_29", + "MorganFP_30", + "MorganFP_31", + "MorganFP_32", + "MorganFP_33", + "MorganFP_34", + "MorganFP_35", + "MorganFP_36", + "MorganFP_37", + "MorganFP_38", + "MorganFP_39", + "MorganFP_40", + "MorganFP_41", + "MorganFP_42", + "MorganFP_43", + "MorganFP_44", + "MorganFP_45", + "MorganFP_46", + "MorganFP_47", + "MorganFP_48", + "MorganFP_49", + "MorganFP_50", + "MorganFP_51", + "MorganFP_52", + "MorganFP_53", + "MorganFP_54", + "MorganFP_55", + "MorganFP_56", + "MorganFP_57", + "MorganFP_58", + "MorganFP_59", + "MorganFP_60", + "MorganFP_61", + "MorganFP_62", + "MorganFP_63", + 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"MorganFP_231", + "MorganFP_232", + "MorganFP_233", + "MorganFP_234", + "MorganFP_235", + "MorganFP_236", + "MorganFP_237", + "MorganFP_238", + "MorganFP_239", + "MorganFP_240", + "MorganFP_241", + "MorganFP_242", + "MorganFP_243", + "MorganFP_244", + "MorganFP_245", + "MorganFP_246", + "MorganFP_247", + "MorganFP_248", + "MorganFP_249", + "MorganFP_250", + "MorganFP_251", + "MorganFP_252", + "MorganFP_253", + "MorganFP_254", + "MorganFP_255" ] } }, { "py/object": "qsprpred.data.descriptors.sets.RDKitDescs", "py/state": { - "_isFP": false, + "idProp": "QSPRID", "_descriptors": [ "AvgIpc", "BCUT2D_CHGHI", @@ -992,8 +987,8 @@ 6.5 ], "_nClasses": 2, - "transformer": null, - "imputer": null + "imputer": null, + "transformer": null } } ], @@ -1028,7 +1023,7 @@ "with_mean": true, "with_std": true, "copy": true, - "_sklearn_version": "1.2.1" + "_sklearn_version": "1.4.0" } }, "feature_fill_value": 0.0, @@ -1037,7 +1032,7 @@ "optimizer": null, "assessors": [ { - "py/object": "qsprpred.models.assessment_methods.CrossValAssessor", + "py/object": "qsprpred.models.assessment.methods.CrossValAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1046,12 +1041,18 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._ThresholdScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._ranking.roc_auc_score" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": { + "py/tuple": [ + "decision_function", + "predict_proba" + ] + } }, "name": "roc_auc_score" }, @@ -1060,7 +1061,7 @@ "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.CrossValAssessor", + "py/object": "qsprpred.models.assessment.methods.CrossValAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1069,12 +1070,13 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._classification.matthews_corrcoef" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": "predict" }, "name": "matthews_corrcoef" }, @@ -1083,7 +1085,7 @@ "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.TestSetAssessor", + "py/object": "qsprpred.models.assessment.methods.TestSetAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1092,12 +1094,18 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._ThresholdScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._ranking.roc_auc_score" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": { + "py/tuple": [ + "decision_function", + "predict_proba" + ] + } }, "name": "roc_auc_score" }, @@ -1105,7 +1113,7 @@ "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.TestSetAssessor", + "py/object": "qsprpred.models.assessment.methods.TestSetAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1114,12 +1122,13 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._classification.matthews_corrcoef" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": "predict" }, "name": "matthews_corrcoef" }, @@ -1127,8 +1136,8 @@ "round": 5 } ], - "randomSeed": 2746317213, - "model": "/home/sichom/projects/QSPRpred/testing/test_consistency/data/models/ConsistencyChecksCLS_2746317213/ConsistencyChecksCLS_2746317213_meta.json", + "randomSeed": 1181241943, + "model": "/zfsdata/data/helle/01_MainProjects/03_QSPRpred/Scripts/QSPRpred/testing/test_consistency/data/models/ConsistencyChecksCLS_1181241943/ConsistencyChecksCLS_1181241943_meta.json", "ds": null, "results": null } diff --git a/testing/test_consistency/expected/ConsistencyChecksCLS_2746317213/ConsistencyChecksCLS_2746317213.cv.tsv b/testing/test_consistency/expected/ConsistencyChecksCLS_2746317213/ConsistencyChecksCLS_2746317213.cv.tsv deleted file mode 100644 index 58b83de3..00000000 --- a/testing/test_consistency/expected/ConsistencyChecksCLS_2746317213/ConsistencyChecksCLS_2746317213.cv.tsv +++ /dev/null @@ -1,241 +0,0 @@ -QSPRID pchembl_value_Mean_Label pchembl_value_Mean_Prediction Fold -ConsistencyChecks_132 True False 0.0 -ConsistencyChecks_051 False True 0.0 -ConsistencyChecks_215 False False 0.0 -ConsistencyChecks_283 True True 0.0 -ConsistencyChecks_251 True True 0.0 -ConsistencyChecks_198 True True 0.0 -ConsistencyChecks_006 True False 0.0 -ConsistencyChecks_296 True True 0.0 -ConsistencyChecks_000 False False 0.0 -ConsistencyChecks_279 True True 0.0 -ConsistencyChecks_005 True True 0.0 -ConsistencyChecks_187 False True 0.0 -ConsistencyChecks_153 False True 0.0 -ConsistencyChecks_200 True True 0.0 -ConsistencyChecks_082 False False 0.0 -ConsistencyChecks_024 True True 0.0 -ConsistencyChecks_130 True True 0.0 -ConsistencyChecks_081 True True 0.0 -ConsistencyChecks_063 False True 0.0 -ConsistencyChecks_216 True True 0.0 -ConsistencyChecks_289 True True 0.0 -ConsistencyChecks_246 True False 0.0 -ConsistencyChecks_032 False False 0.0 -ConsistencyChecks_001 True False 0.0 -ConsistencyChecks_112 True False 0.0 -ConsistencyChecks_266 True True 0.0 -ConsistencyChecks_007 False False 0.0 -ConsistencyChecks_097 True True 0.0 -ConsistencyChecks_237 True True 0.0 -ConsistencyChecks_159 False True 0.0 -ConsistencyChecks_143 False False 0.0 -ConsistencyChecks_013 False True 0.0 -ConsistencyChecks_250 True True 0.0 -ConsistencyChecks_292 True True 0.0 -ConsistencyChecks_012 True True 0.0 -ConsistencyChecks_088 False False 0.0 -ConsistencyChecks_269 True True 0.0 -ConsistencyChecks_183 False False 0.0 -ConsistencyChecks_105 False True 0.0 -ConsistencyChecks_070 True True 0.0 -ConsistencyChecks_022 False False 0.0 -ConsistencyChecks_142 True False 0.0 -ConsistencyChecks_188 True False 0.0 -ConsistencyChecks_233 True False 0.0 -ConsistencyChecks_018 True True 0.0 -ConsistencyChecks_285 False False 0.0 -ConsistencyChecks_238 False True 0.0 -ConsistencyChecks_116 True True 0.0 -ConsistencyChecks_059 True True 1.0 -ConsistencyChecks_221 False True 1.0 -ConsistencyChecks_020 True True 1.0 -ConsistencyChecks_048 True True 1.0 -ConsistencyChecks_189 False True 1.0 -ConsistencyChecks_277 True False 1.0 -ConsistencyChecks_225 True True 1.0 -ConsistencyChecks_067 False False 1.0 -ConsistencyChecks_084 False False 1.0 -ConsistencyChecks_140 False True 1.0 -ConsistencyChecks_085 False False 1.0 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b/testing/test_consistency/expected/ConsistencyChecksCLS_2746317213/ConsistencyChecksCLS_2746317213.ind.tsv deleted file mode 100644 index d2b41370..00000000 --- a/testing/test_consistency/expected/ConsistencyChecksCLS_2746317213/ConsistencyChecksCLS_2746317213.ind.tsv +++ /dev/null @@ -1,61 +0,0 @@ -QSPRID pchembl_value_Mean_Label pchembl_value_Mean_Prediction -ConsistencyChecks_222 True True -ConsistencyChecks_011 True True -ConsistencyChecks_154 False False -ConsistencyChecks_291 False True -ConsistencyChecks_127 True True -ConsistencyChecks_218 False True -ConsistencyChecks_255 True True -ConsistencyChecks_182 False False -ConsistencyChecks_179 True True -ConsistencyChecks_109 False True -ConsistencyChecks_042 False True -ConsistencyChecks_120 True True -ConsistencyChecks_036 True True -ConsistencyChecks_095 True False -ConsistencyChecks_192 False True -ConsistencyChecks_288 True False -ConsistencyChecks_134 True True -ConsistencyChecks_168 False False -ConsistencyChecks_248 True 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-ConsistencyChecks_132 True 1 2.0 -ConsistencyChecks_029 True 1 2.0 -ConsistencyChecks_178 True 1 2.0 -ConsistencyChecks_164 True 1 2.0 -ConsistencyChecks_059 True 1 2.0 -ConsistencyChecks_182 False 1 2.0 -ConsistencyChecks_126 True 1 2.0 -ConsistencyChecks_278 False 1 2.0 -ConsistencyChecks_063 False 1 2.0 -ConsistencyChecks_093 True 0 2.0 -ConsistencyChecks_167 True 1 2.0 -ConsistencyChecks_273 True 1 2.0 -ConsistencyChecks_078 True 1 2.0 -ConsistencyChecks_214 False 0 2.0 -ConsistencyChecks_269 True 1 2.0 -ConsistencyChecks_143 False 1 2.0 -ConsistencyChecks_124 True 1 2.0 -ConsistencyChecks_055 True 1 2.0 -ConsistencyChecks_053 False 1 3.0 -ConsistencyChecks_186 False 1 3.0 -ConsistencyChecks_297 True 1 3.0 -ConsistencyChecks_179 True 0 3.0 -ConsistencyChecks_246 True 1 3.0 -ConsistencyChecks_075 False 0 3.0 -ConsistencyChecks_253 True 1 3.0 -ConsistencyChecks_215 False 0 3.0 -ConsistencyChecks_219 False 0 3.0 -ConsistencyChecks_150 True 1 3.0 -ConsistencyChecks_140 False 1 3.0 -ConsistencyChecks_190 True 1 3.0 -ConsistencyChecks_004 True 1 3.0 -ConsistencyChecks_052 True 1 3.0 -ConsistencyChecks_210 False 1 3.0 -ConsistencyChecks_271 False 1 3.0 -ConsistencyChecks_261 False 1 3.0 -ConsistencyChecks_125 False 0 3.0 -ConsistencyChecks_175 True 1 3.0 -ConsistencyChecks_013 False 0 3.0 -ConsistencyChecks_144 True 0 3.0 -ConsistencyChecks_137 True 1 3.0 -ConsistencyChecks_101 True 0 3.0 -ConsistencyChecks_032 False 0 3.0 -ConsistencyChecks_145 True 1 3.0 -ConsistencyChecks_108 True 1 3.0 -ConsistencyChecks_060 False 0 3.0 -ConsistencyChecks_090 False 1 3.0 -ConsistencyChecks_133 True 0 3.0 -ConsistencyChecks_285 False 0 3.0 -ConsistencyChecks_281 True 1 3.0 -ConsistencyChecks_079 False 0 3.0 -ConsistencyChecks_119 True 1 3.0 -ConsistencyChecks_138 True 1 3.0 -ConsistencyChecks_272 False 1 3.0 -ConsistencyChecks_286 True 1 3.0 -ConsistencyChecks_085 False 0 3.0 -ConsistencyChecks_266 True 1 3.0 -ConsistencyChecks_061 False 0 3.0 -ConsistencyChecks_250 True 0 3.0 -ConsistencyChecks_034 True 1 3.0 -ConsistencyChecks_234 False 1 3.0 -ConsistencyChecks_201 True 1 3.0 -ConsistencyChecks_107 False 1 3.0 -ConsistencyChecks_291 False 1 3.0 -ConsistencyChecks_069 False 1 3.0 -ConsistencyChecks_263 True 0 3.0 -ConsistencyChecks_026 False 0 3.0 -ConsistencyChecks_076 True 1 4.0 -ConsistencyChecks_212 True 1 4.0 -ConsistencyChecks_185 True 1 4.0 -ConsistencyChecks_199 True 0 4.0 -ConsistencyChecks_290 True 1 4.0 -ConsistencyChecks_255 True 1 4.0 -ConsistencyChecks_025 False 0 4.0 -ConsistencyChecks_257 True 0 4.0 -ConsistencyChecks_030 True 1 4.0 -ConsistencyChecks_173 True 1 4.0 -ConsistencyChecks_098 False 1 4.0 -ConsistencyChecks_112 True 1 4.0 -ConsistencyChecks_251 True 1 4.0 -ConsistencyChecks_022 False 0 4.0 -ConsistencyChecks_248 True 1 4.0 -ConsistencyChecks_080 False 0 4.0 -ConsistencyChecks_104 True 1 4.0 -ConsistencyChecks_221 False 1 4.0 -ConsistencyChecks_136 False 0 4.0 -ConsistencyChecks_121 False 0 4.0 -ConsistencyChecks_247 True 0 4.0 -ConsistencyChecks_041 False 0 4.0 -ConsistencyChecks_068 True 1 4.0 -ConsistencyChecks_203 False 1 4.0 -ConsistencyChecks_002 True 1 4.0 -ConsistencyChecks_198 True 1 4.0 -ConsistencyChecks_202 False 0 4.0 -ConsistencyChecks_007 False 1 4.0 -ConsistencyChecks_019 True 0 4.0 -ConsistencyChecks_037 True 1 4.0 -ConsistencyChecks_048 True 1 4.0 -ConsistencyChecks_081 True 1 4.0 -ConsistencyChecks_236 True 1 4.0 -ConsistencyChecks_223 False 0 4.0 -ConsistencyChecks_000 False 0 4.0 -ConsistencyChecks_092 True 0 4.0 -ConsistencyChecks_196 True 1 4.0 -ConsistencyChecks_065 True 1 4.0 -ConsistencyChecks_047 False 1 4.0 -ConsistencyChecks_118 True 1 4.0 -ConsistencyChecks_017 True 1 4.0 -ConsistencyChecks_232 False 1 4.0 -ConsistencyChecks_239 True 1 4.0 -ConsistencyChecks_240 False 1 4.0 -ConsistencyChecks_243 False 0 4.0 -ConsistencyChecks_127 True 1 4.0 -ConsistencyChecks_054 True 1 4.0 -ConsistencyChecks_161 True 1 4.0 +ConsistencyChecks_057 True True 0.0 +ConsistencyChecks_166 True True 0.0 +ConsistencyChecks_040 True True 0.0 +ConsistencyChecks_097 True True 0.0 +ConsistencyChecks_056 False True 0.0 +ConsistencyChecks_242 True True 0.0 +ConsistencyChecks_181 False False 0.0 +ConsistencyChecks_021 False False 0.0 +ConsistencyChecks_277 True False 0.0 +ConsistencyChecks_117 False True 0.0 +ConsistencyChecks_018 True True 0.0 +ConsistencyChecks_229 True True 0.0 +ConsistencyChecks_265 True True 0.0 +ConsistencyChecks_130 True True 0.0 +ConsistencyChecks_270 True False 0.0 +ConsistencyChecks_296 True True 0.0 +ConsistencyChecks_264 True False 0.0 +ConsistencyChecks_275 False False 0.0 +ConsistencyChecks_134 True True 0.0 +ConsistencyChecks_014 False True 0.0 +ConsistencyChecks_106 True True 0.0 +ConsistencyChecks_218 False False 0.0 +ConsistencyChecks_262 False False 0.0 +ConsistencyChecks_171 True True 0.0 +ConsistencyChecks_282 True True 0.0 +ConsistencyChecks_267 True True 0.0 +ConsistencyChecks_158 False True 0.0 +ConsistencyChecks_016 False False 0.0 +ConsistencyChecks_015 True True 0.0 +ConsistencyChecks_213 True False 0.0 +ConsistencyChecks_176 True True 0.0 +ConsistencyChecks_163 True True 0.0 +ConsistencyChecks_111 True False 0.0 +ConsistencyChecks_102 True True 0.0 +ConsistencyChecks_274 True True 0.0 +ConsistencyChecks_003 True True 0.0 +ConsistencyChecks_289 True False 0.0 +ConsistencyChecks_224 True True 0.0 +ConsistencyChecks_292 True True 0.0 +ConsistencyChecks_010 True True 0.0 +ConsistencyChecks_131 False False 0.0 +ConsistencyChecks_230 True True 0.0 +ConsistencyChecks_280 False False 0.0 +ConsistencyChecks_031 True False 0.0 +ConsistencyChecks_293 True True 0.0 +ConsistencyChecks_020 True True 0.0 +ConsistencyChecks_194 True True 0.0 +ConsistencyChecks_028 True True 0.0 +ConsistencyChecks_295 True True 1.0 +ConsistencyChecks_005 True True 1.0 +ConsistencyChecks_058 True True 1.0 +ConsistencyChecks_298 False True 1.0 +ConsistencyChecks_191 True True 1.0 +ConsistencyChecks_159 False False 1.0 +ConsistencyChecks_188 True False 1.0 +ConsistencyChecks_120 True True 1.0 +ConsistencyChecks_024 True True 1.0 +ConsistencyChecks_089 True True 1.0 +ConsistencyChecks_073 True True 1.0 +ConsistencyChecks_151 True True 1.0 +ConsistencyChecks_193 True True 1.0 +ConsistencyChecks_157 True True 1.0 +ConsistencyChecks_006 True True 1.0 +ConsistencyChecks_184 True True 1.0 +ConsistencyChecks_122 True True 1.0 +ConsistencyChecks_027 True True 1.0 +ConsistencyChecks_252 False True 1.0 +ConsistencyChecks_206 False False 1.0 +ConsistencyChecks_222 True True 1.0 +ConsistencyChecks_168 False True 1.0 +ConsistencyChecks_046 True True 1.0 +ConsistencyChecks_142 True True 1.0 +ConsistencyChecks_287 True True 1.0 +ConsistencyChecks_183 False True 1.0 +ConsistencyChecks_268 False False 1.0 +ConsistencyChecks_141 True True 1.0 +ConsistencyChecks_139 False False 1.0 +ConsistencyChecks_050 False True 1.0 +ConsistencyChecks_039 True False 1.0 +ConsistencyChecks_023 False False 1.0 +ConsistencyChecks_205 True True 1.0 +ConsistencyChecks_258 False False 1.0 +ConsistencyChecks_189 False True 1.0 +ConsistencyChecks_208 True True 1.0 +ConsistencyChecks_146 False True 1.0 +ConsistencyChecks_279 True True 1.0 +ConsistencyChecks_244 True True 1.0 +ConsistencyChecks_288 True False 1.0 +ConsistencyChecks_241 True True 1.0 +ConsistencyChecks_129 False False 1.0 +ConsistencyChecks_152 True True 1.0 +ConsistencyChecks_086 False True 1.0 +ConsistencyChecks_110 True True 1.0 +ConsistencyChecks_088 False False 1.0 +ConsistencyChecks_217 True True 1.0 +ConsistencyChecks_099 True True 1.0 +ConsistencyChecks_043 True True 2.0 +ConsistencyChecks_165 True True 2.0 +ConsistencyChecks_153 False True 2.0 +ConsistencyChecks_045 True True 2.0 +ConsistencyChecks_147 True True 2.0 +ConsistencyChecks_299 True True 2.0 +ConsistencyChecks_135 False True 2.0 +ConsistencyChecks_148 False True 2.0 +ConsistencyChecks_260 False False 2.0 +ConsistencyChecks_172 False True 2.0 +ConsistencyChecks_095 True True 2.0 +ConsistencyChecks_245 False False 2.0 +ConsistencyChecks_094 True True 2.0 +ConsistencyChecks_187 False True 2.0 +ConsistencyChecks_195 True True 2.0 +ConsistencyChecks_011 True True 2.0 +ConsistencyChecks_035 True False 2.0 +ConsistencyChecks_128 True True 2.0 +ConsistencyChecks_237 True True 2.0 +ConsistencyChecks_114 False True 2.0 +ConsistencyChecks_283 True True 2.0 +ConsistencyChecks_174 True False 2.0 +ConsistencyChecks_049 True True 2.0 +ConsistencyChecks_200 True True 2.0 +ConsistencyChecks_149 False False 2.0 +ConsistencyChecks_220 False True 2.0 +ConsistencyChecks_204 False False 2.0 +ConsistencyChecks_082 False False 2.0 +ConsistencyChecks_109 False True 2.0 +ConsistencyChecks_096 True True 2.0 +ConsistencyChecks_132 True False 2.0 +ConsistencyChecks_029 True True 2.0 +ConsistencyChecks_178 True True 2.0 +ConsistencyChecks_164 True True 2.0 +ConsistencyChecks_059 True True 2.0 +ConsistencyChecks_182 False False 2.0 +ConsistencyChecks_126 True True 2.0 +ConsistencyChecks_278 False False 2.0 +ConsistencyChecks_063 False True 2.0 +ConsistencyChecks_093 True False 2.0 +ConsistencyChecks_167 True True 2.0 +ConsistencyChecks_273 True True 2.0 +ConsistencyChecks_078 True True 2.0 +ConsistencyChecks_214 False True 2.0 +ConsistencyChecks_269 True True 2.0 +ConsistencyChecks_143 False True 2.0 +ConsistencyChecks_124 True True 2.0 +ConsistencyChecks_055 True True 2.0 +ConsistencyChecks_053 False True 3.0 +ConsistencyChecks_186 False False 3.0 +ConsistencyChecks_297 True True 3.0 +ConsistencyChecks_179 True False 3.0 +ConsistencyChecks_246 True False 3.0 +ConsistencyChecks_075 False True 3.0 +ConsistencyChecks_253 True True 3.0 +ConsistencyChecks_215 False False 3.0 +ConsistencyChecks_219 False False 3.0 +ConsistencyChecks_150 True True 3.0 +ConsistencyChecks_140 False True 3.0 +ConsistencyChecks_190 True True 3.0 +ConsistencyChecks_004 True True 3.0 +ConsistencyChecks_052 True True 3.0 +ConsistencyChecks_210 False True 3.0 +ConsistencyChecks_271 False True 3.0 +ConsistencyChecks_261 False True 3.0 +ConsistencyChecks_125 False True 3.0 +ConsistencyChecks_175 True True 3.0 +ConsistencyChecks_013 False False 3.0 +ConsistencyChecks_144 True True 3.0 +ConsistencyChecks_137 True True 3.0 +ConsistencyChecks_101 True False 3.0 +ConsistencyChecks_032 False False 3.0 +ConsistencyChecks_145 True True 3.0 +ConsistencyChecks_108 True True 3.0 +ConsistencyChecks_060 False False 3.0 +ConsistencyChecks_090 False True 3.0 +ConsistencyChecks_133 True True 3.0 +ConsistencyChecks_285 False False 3.0 +ConsistencyChecks_281 True True 3.0 +ConsistencyChecks_079 False False 3.0 +ConsistencyChecks_119 True True 3.0 +ConsistencyChecks_138 True True 3.0 +ConsistencyChecks_272 False True 3.0 +ConsistencyChecks_286 True True 3.0 +ConsistencyChecks_085 False False 3.0 +ConsistencyChecks_266 True True 3.0 +ConsistencyChecks_061 False True 3.0 +ConsistencyChecks_250 True True 3.0 +ConsistencyChecks_034 True True 3.0 +ConsistencyChecks_234 False True 3.0 +ConsistencyChecks_201 True True 3.0 +ConsistencyChecks_107 False True 3.0 +ConsistencyChecks_291 False True 3.0 +ConsistencyChecks_069 False True 3.0 +ConsistencyChecks_263 True False 3.0 +ConsistencyChecks_026 False False 3.0 +ConsistencyChecks_076 True True 4.0 +ConsistencyChecks_212 True True 4.0 +ConsistencyChecks_185 True True 4.0 +ConsistencyChecks_199 True True 4.0 +ConsistencyChecks_290 True True 4.0 +ConsistencyChecks_255 True True 4.0 +ConsistencyChecks_025 False True 4.0 +ConsistencyChecks_257 True True 4.0 +ConsistencyChecks_030 True True 4.0 +ConsistencyChecks_173 True True 4.0 +ConsistencyChecks_098 False True 4.0 +ConsistencyChecks_112 True False 4.0 +ConsistencyChecks_251 True True 4.0 +ConsistencyChecks_022 False False 4.0 +ConsistencyChecks_248 True True 4.0 +ConsistencyChecks_080 False False 4.0 +ConsistencyChecks_104 True True 4.0 +ConsistencyChecks_221 False True 4.0 +ConsistencyChecks_136 False False 4.0 +ConsistencyChecks_121 False False 4.0 +ConsistencyChecks_247 True False 4.0 +ConsistencyChecks_041 False False 4.0 +ConsistencyChecks_068 True True 4.0 +ConsistencyChecks_203 False True 4.0 +ConsistencyChecks_002 True True 4.0 +ConsistencyChecks_198 True True 4.0 +ConsistencyChecks_202 False False 4.0 +ConsistencyChecks_007 False False 4.0 +ConsistencyChecks_019 True True 4.0 +ConsistencyChecks_037 True True 4.0 +ConsistencyChecks_048 True True 4.0 +ConsistencyChecks_081 True True 4.0 +ConsistencyChecks_236 True True 4.0 +ConsistencyChecks_223 False False 4.0 +ConsistencyChecks_000 False True 4.0 +ConsistencyChecks_092 True False 4.0 +ConsistencyChecks_196 True True 4.0 +ConsistencyChecks_065 True True 4.0 +ConsistencyChecks_047 False True 4.0 +ConsistencyChecks_118 True True 4.0 +ConsistencyChecks_017 True True 4.0 +ConsistencyChecks_232 False True 4.0 +ConsistencyChecks_239 True True 4.0 +ConsistencyChecks_240 False False 4.0 +ConsistencyChecks_243 False False 4.0 +ConsistencyChecks_127 True True 4.0 +ConsistencyChecks_054 True True 4.0 +ConsistencyChecks_161 True True 4.0 diff --git a/testing/test_consistency/expected/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327.ind.tsv b/testing/test_consistency/expected/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327.ind.tsv index da53c58b..7955ce55 100644 --- a/testing/test_consistency/expected/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327.ind.tsv +++ b/testing/test_consistency/expected/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327.ind.tsv @@ -1,61 +1,61 @@ QSPRID pchembl_value_Mean_Label pchembl_value_Mean_Prediction -ConsistencyChecks_249 False 1 -ConsistencyChecks_238 False 1 -ConsistencyChecks_197 True 0 -ConsistencyChecks_036 True 1 -ConsistencyChecks_177 True 1 -ConsistencyChecks_254 False 1 -ConsistencyChecks_226 True 0 -ConsistencyChecks_155 False 1 -ConsistencyChecks_211 True 1 -ConsistencyChecks_012 True 1 -ConsistencyChecks_192 False 1 -ConsistencyChecks_156 False 0 -ConsistencyChecks_038 True 1 -ConsistencyChecks_064 False 0 -ConsistencyChecks_070 True 1 -ConsistencyChecks_077 True 0 -ConsistencyChecks_001 True 0 -ConsistencyChecks_062 True 1 -ConsistencyChecks_228 True 1 -ConsistencyChecks_009 True 1 -ConsistencyChecks_100 True 1 -ConsistencyChecks_233 True 0 -ConsistencyChecks_072 False 1 -ConsistencyChecks_116 True 1 -ConsistencyChecks_105 False 0 -ConsistencyChecks_160 False 0 -ConsistencyChecks_042 False 1 -ConsistencyChecks_044 False 0 -ConsistencyChecks_169 True 0 -ConsistencyChecks_162 True 0 -ConsistencyChecks_227 True 1 -ConsistencyChecks_115 False 0 -ConsistencyChecks_071 False 1 -ConsistencyChecks_235 False 1 -ConsistencyChecks_067 False 0 -ConsistencyChecks_087 False 1 -ConsistencyChecks_294 True 1 -ConsistencyChecks_276 False 0 -ConsistencyChecks_154 False 0 -ConsistencyChecks_207 True 1 -ConsistencyChecks_225 True 1 -ConsistencyChecks_103 False 0 -ConsistencyChecks_259 False 1 -ConsistencyChecks_209 True 1 -ConsistencyChecks_180 False 1 -ConsistencyChecks_074 True 0 -ConsistencyChecks_066 False 1 -ConsistencyChecks_083 False 1 -ConsistencyChecks_170 True 1 -ConsistencyChecks_084 False 1 -ConsistencyChecks_051 False 1 -ConsistencyChecks_123 True 1 -ConsistencyChecks_216 True 1 -ConsistencyChecks_033 False 1 -ConsistencyChecks_231 True 1 -ConsistencyChecks_256 True 1 -ConsistencyChecks_284 True 1 -ConsistencyChecks_091 False 0 -ConsistencyChecks_113 True 1 -ConsistencyChecks_008 True 1 +ConsistencyChecks_249 False True +ConsistencyChecks_238 False True +ConsistencyChecks_197 True True +ConsistencyChecks_036 True True +ConsistencyChecks_177 True True +ConsistencyChecks_254 False True +ConsistencyChecks_226 True False +ConsistencyChecks_155 False True +ConsistencyChecks_211 True True +ConsistencyChecks_012 True True +ConsistencyChecks_192 False True +ConsistencyChecks_156 False True +ConsistencyChecks_038 True False +ConsistencyChecks_064 False False +ConsistencyChecks_070 True True +ConsistencyChecks_077 True False +ConsistencyChecks_001 True False +ConsistencyChecks_062 True True +ConsistencyChecks_228 True True +ConsistencyChecks_009 True True +ConsistencyChecks_100 True True +ConsistencyChecks_233 True False +ConsistencyChecks_072 False True +ConsistencyChecks_116 True True +ConsistencyChecks_105 False True +ConsistencyChecks_160 False False +ConsistencyChecks_042 False True +ConsistencyChecks_044 False False +ConsistencyChecks_169 True True +ConsistencyChecks_162 True False +ConsistencyChecks_227 True True +ConsistencyChecks_115 False True +ConsistencyChecks_071 False True +ConsistencyChecks_235 False True +ConsistencyChecks_067 False False +ConsistencyChecks_087 False False +ConsistencyChecks_294 True True +ConsistencyChecks_276 False False +ConsistencyChecks_154 False True +ConsistencyChecks_207 True True +ConsistencyChecks_225 True True +ConsistencyChecks_103 False False +ConsistencyChecks_259 False False +ConsistencyChecks_209 True True +ConsistencyChecks_180 False True +ConsistencyChecks_074 True True +ConsistencyChecks_066 False False +ConsistencyChecks_083 False True +ConsistencyChecks_170 True True +ConsistencyChecks_084 False False +ConsistencyChecks_051 False True +ConsistencyChecks_123 True True +ConsistencyChecks_216 True True +ConsistencyChecks_033 False True +ConsistencyChecks_231 True True +ConsistencyChecks_256 True True +ConsistencyChecks_284 True True +ConsistencyChecks_091 False False +ConsistencyChecks_113 True True +ConsistencyChecks_008 True True diff --git a/testing/test_consistency/expected/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327.json b/testing/test_consistency/expected/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327.json index 3801d20e..4b153849 100644 --- a/testing/test_consistency/expected/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327.json +++ b/testing/test_consistency/expected/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327.json @@ -1 +1 @@ -{"unfitted": true, "meta": ["xgboost.sklearn", "XGBClassifier"], "params": {"objective": "binary:logistic", "base_score": null, "booster": null, "callbacks": null, "colsample_bylevel": null, "colsample_bynode": null, "colsample_bytree": null, "device": null, "early_stopping_rounds": null, "enable_categorical": false, "eval_metric": null, "feature_types": null, "gamma": null, "grow_policy": null, "importance_type": null, "interaction_constraints": null, "learning_rate": null, "max_bin": null, "max_cat_threshold": null, "max_cat_to_onehot": null, "max_delta_step": null, "max_depth": null, "max_leaves": null, "min_child_weight": null, "missing": NaN, "monotone_constraints": null, "multi_strategy": null, "n_estimators": null, "n_jobs": null, "num_parallel_tree": null, "random_state": null, "reg_alpha": null, "reg_lambda": null, "sampling_method": null, "scale_pos_weight": null, "subsample": null, "tree_method": null, "validate_parameters": null, "verbosity": null, "seed": 478163327}, "versions": ["xgboost", "2.0.1"]} \ No newline at end of file +{"unfitted": true, "meta": ["sklearn.ensemble._forest", "ExtraTreesClassifier"], "params": {"bootstrap": false, "ccp_alpha": 0.0, "class_weight": null, "criterion": "gini", "max_depth": null, "max_features": "sqrt", "max_leaf_nodes": null, "max_samples": null, "min_impurity_decrease": 0.0, "min_samples_leaf": 1, "min_samples_split": 2, "min_weight_fraction_leaf": 0.0, "monotonic_cst": null, "n_estimators": 100, "n_jobs": null, "oob_score": false, "random_state": 478163327, "verbose": 0, "warm_start": false}, "versions": ["sklearn", "1.4.0"]} \ No newline at end of file diff --git a/testing/test_consistency/expected/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327_meta.json b/testing/test_consistency/expected/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327_meta.json index 8bcd3744..142cc209 100644 --- a/testing/test_consistency/expected/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327_meta.json +++ b/testing/test_consistency/expected/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327_meta.json @@ -24,540 +24,527 @@ 6.5 ], "_nClasses": 2, - "transformer": null, - "imputer": null + "imputer": null, + "transformer": null } } ], "nTargets": 1, "featureCalculators": [ { - "py/object": "qsprpred.data.descriptors.calculators.MoleculeDescriptorsCalculator", + "py/object": "qsprpred.data.descriptors.fingerprints.MorganFP", "py/state": { - "descSets": [ - { - "py/object": "qsprpred.data.descriptors.sets.FingerprintSet", - "py/state": { - "_isFP": true, - "fingerprintType": "MorganFP", - "_args": { - "py/tuple": [] - }, - "_kwargs": { - "radius": 2, - "nBits": 256 - }, - "_keepindices": [ - 0, - 1, - 2, - 3, - 4, - 5, - 7, - 8, - 9, - 11, - 12, - 13, - 14, - 15, - 16, - 17, - 18, - 20, - 21, - 22, - 23, - 24, - 25, - 26, - 27, - 28, - 29, - 30, - 31, - 32, - 33, - 34, - 35, - 36, - 37, - 38, - 39, - 40, - 41, - 42, - 43, - 44, - 45, - 46, - 47, - 48, - 50, - 51, - 52, - 53, - 54, 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7.881263218774843, + 6.394877564235783, + 7.567811518175451, + 6.183991273365808, + 0.5102933524508776, + 0.5807083796728115, + 0.22634628092568448, 0.7445986055139597, - 0.5121950312136978, - 0.47563918981607173, - 0.29436254101966763, + 0.512195031213697, + 0.4756391898160715, + 0.2943625410196677, 0.33071891388307384, 0.2763853991962833 ], @@ -1320,259 +1307,259 @@ "feature_names_in_": { "py/tuple": [ [ - "Descriptor_FingerprintSet_MorganFP_0", - "Descriptor_FingerprintSet_MorganFP_1", - "Descriptor_FingerprintSet_MorganFP_2", - "Descriptor_FingerprintSet_MorganFP_3", - "Descriptor_FingerprintSet_MorganFP_4", - "Descriptor_FingerprintSet_MorganFP_5", - "Descriptor_FingerprintSet_MorganFP_7", - "Descriptor_FingerprintSet_MorganFP_8", - "Descriptor_FingerprintSet_MorganFP_9", - "Descriptor_FingerprintSet_MorganFP_11", - "Descriptor_FingerprintSet_MorganFP_12", - "Descriptor_FingerprintSet_MorganFP_13", - "Descriptor_FingerprintSet_MorganFP_14", - "Descriptor_FingerprintSet_MorganFP_15", - "Descriptor_FingerprintSet_MorganFP_16", - "Descriptor_FingerprintSet_MorganFP_17", - "Descriptor_FingerprintSet_MorganFP_18", - "Descriptor_FingerprintSet_MorganFP_20", - "Descriptor_FingerprintSet_MorganFP_21", - "Descriptor_FingerprintSet_MorganFP_22", - "Descriptor_FingerprintSet_MorganFP_23", - "Descriptor_FingerprintSet_MorganFP_24", - "Descriptor_FingerprintSet_MorganFP_25", - "Descriptor_FingerprintSet_MorganFP_26", - "Descriptor_FingerprintSet_MorganFP_27", - "Descriptor_FingerprintSet_MorganFP_28", - "Descriptor_FingerprintSet_MorganFP_29", - "Descriptor_FingerprintSet_MorganFP_30", - "Descriptor_FingerprintSet_MorganFP_31", - "Descriptor_FingerprintSet_MorganFP_32", - "Descriptor_FingerprintSet_MorganFP_33", - "Descriptor_FingerprintSet_MorganFP_34", - "Descriptor_FingerprintSet_MorganFP_35", - "Descriptor_FingerprintSet_MorganFP_36", - "Descriptor_FingerprintSet_MorganFP_37", - "Descriptor_FingerprintSet_MorganFP_38", - "Descriptor_FingerprintSet_MorganFP_39", - "Descriptor_FingerprintSet_MorganFP_40", - "Descriptor_FingerprintSet_MorganFP_41", - "Descriptor_FingerprintSet_MorganFP_42", - "Descriptor_FingerprintSet_MorganFP_43", - "Descriptor_FingerprintSet_MorganFP_44", - "Descriptor_FingerprintSet_MorganFP_45", - "Descriptor_FingerprintSet_MorganFP_46", - "Descriptor_FingerprintSet_MorganFP_47", - "Descriptor_FingerprintSet_MorganFP_48", - "Descriptor_FingerprintSet_MorganFP_50", - "Descriptor_FingerprintSet_MorganFP_51", - "Descriptor_FingerprintSet_MorganFP_52", - "Descriptor_FingerprintSet_MorganFP_53", - "Descriptor_FingerprintSet_MorganFP_54", - "Descriptor_FingerprintSet_MorganFP_55", - "Descriptor_FingerprintSet_MorganFP_56", - "Descriptor_FingerprintSet_MorganFP_57", - "Descriptor_FingerprintSet_MorganFP_58", - "Descriptor_FingerprintSet_MorganFP_59", - "Descriptor_FingerprintSet_MorganFP_60", - "Descriptor_FingerprintSet_MorganFP_61", - "Descriptor_FingerprintSet_MorganFP_62", - "Descriptor_FingerprintSet_MorganFP_63", - "Descriptor_FingerprintSet_MorganFP_65", - "Descriptor_FingerprintSet_MorganFP_66", - "Descriptor_FingerprintSet_MorganFP_67", - "Descriptor_FingerprintSet_MorganFP_68", - "Descriptor_FingerprintSet_MorganFP_69", - "Descriptor_FingerprintSet_MorganFP_71", - "Descriptor_FingerprintSet_MorganFP_72", - "Descriptor_FingerprintSet_MorganFP_73", - "Descriptor_FingerprintSet_MorganFP_74", - "Descriptor_FingerprintSet_MorganFP_75", - "Descriptor_FingerprintSet_MorganFP_77", - "Descriptor_FingerprintSet_MorganFP_79", - "Descriptor_FingerprintSet_MorganFP_80", - "Descriptor_FingerprintSet_MorganFP_82", - "Descriptor_FingerprintSet_MorganFP_83", - "Descriptor_FingerprintSet_MorganFP_84", - "Descriptor_FingerprintSet_MorganFP_85", - "Descriptor_FingerprintSet_MorganFP_86", - "Descriptor_FingerprintSet_MorganFP_87", - "Descriptor_FingerprintSet_MorganFP_88", - "Descriptor_FingerprintSet_MorganFP_89", - "Descriptor_FingerprintSet_MorganFP_90", - "Descriptor_FingerprintSet_MorganFP_91", - "Descriptor_FingerprintSet_MorganFP_92", - "Descriptor_FingerprintSet_MorganFP_93", - "Descriptor_FingerprintSet_MorganFP_94", - "Descriptor_FingerprintSet_MorganFP_95", - "Descriptor_FingerprintSet_MorganFP_96", - "Descriptor_FingerprintSet_MorganFP_99", - "Descriptor_FingerprintSet_MorganFP_101", - "Descriptor_FingerprintSet_MorganFP_102", - "Descriptor_FingerprintSet_MorganFP_103", - "Descriptor_FingerprintSet_MorganFP_104", - "Descriptor_FingerprintSet_MorganFP_105", - "Descriptor_FingerprintSet_MorganFP_106", - "Descriptor_FingerprintSet_MorganFP_108", - "Descriptor_FingerprintSet_MorganFP_109", - "Descriptor_FingerprintSet_MorganFP_110", - "Descriptor_FingerprintSet_MorganFP_111", - "Descriptor_FingerprintSet_MorganFP_112", - "Descriptor_FingerprintSet_MorganFP_113", - "Descriptor_FingerprintSet_MorganFP_114", - "Descriptor_FingerprintSet_MorganFP_115", - "Descriptor_FingerprintSet_MorganFP_117", - "Descriptor_FingerprintSet_MorganFP_118", - "Descriptor_FingerprintSet_MorganFP_119", - "Descriptor_FingerprintSet_MorganFP_120", - "Descriptor_FingerprintSet_MorganFP_121", - "Descriptor_FingerprintSet_MorganFP_122", - "Descriptor_FingerprintSet_MorganFP_123", - "Descriptor_FingerprintSet_MorganFP_124", - "Descriptor_FingerprintSet_MorganFP_125", - "Descriptor_FingerprintSet_MorganFP_126", - "Descriptor_FingerprintSet_MorganFP_127", - "Descriptor_FingerprintSet_MorganFP_128", - "Descriptor_FingerprintSet_MorganFP_129", - "Descriptor_FingerprintSet_MorganFP_131", - "Descriptor_FingerprintSet_MorganFP_132", - "Descriptor_FingerprintSet_MorganFP_133", - "Descriptor_FingerprintSet_MorganFP_134", - "Descriptor_FingerprintSet_MorganFP_135", - "Descriptor_FingerprintSet_MorganFP_136", - "Descriptor_FingerprintSet_MorganFP_137", - "Descriptor_FingerprintSet_MorganFP_138", - "Descriptor_FingerprintSet_MorganFP_139", - "Descriptor_FingerprintSet_MorganFP_140", - "Descriptor_FingerprintSet_MorganFP_141", - "Descriptor_FingerprintSet_MorganFP_142", - "Descriptor_FingerprintSet_MorganFP_144", - "Descriptor_FingerprintSet_MorganFP_145", - "Descriptor_FingerprintSet_MorganFP_146", - "Descriptor_FingerprintSet_MorganFP_147", - "Descriptor_FingerprintSet_MorganFP_148", - "Descriptor_FingerprintSet_MorganFP_149", - "Descriptor_FingerprintSet_MorganFP_150", - "Descriptor_FingerprintSet_MorganFP_151", - "Descriptor_FingerprintSet_MorganFP_152", - "Descriptor_FingerprintSet_MorganFP_153", - "Descriptor_FingerprintSet_MorganFP_154", - "Descriptor_FingerprintSet_MorganFP_155", - "Descriptor_FingerprintSet_MorganFP_156", - "Descriptor_FingerprintSet_MorganFP_157", - "Descriptor_FingerprintSet_MorganFP_158", - "Descriptor_FingerprintSet_MorganFP_160", - "Descriptor_FingerprintSet_MorganFP_161", - "Descriptor_FingerprintSet_MorganFP_162", - "Descriptor_FingerprintSet_MorganFP_163", - "Descriptor_FingerprintSet_MorganFP_164", - "Descriptor_FingerprintSet_MorganFP_165", - "Descriptor_FingerprintSet_MorganFP_166", - "Descriptor_FingerprintSet_MorganFP_167", - "Descriptor_FingerprintSet_MorganFP_168", - "Descriptor_FingerprintSet_MorganFP_169", - "Descriptor_FingerprintSet_MorganFP_170", - "Descriptor_FingerprintSet_MorganFP_172", - "Descriptor_FingerprintSet_MorganFP_173", - "Descriptor_FingerprintSet_MorganFP_174", - "Descriptor_FingerprintSet_MorganFP_175", - "Descriptor_FingerprintSet_MorganFP_177", - "Descriptor_FingerprintSet_MorganFP_178", - "Descriptor_FingerprintSet_MorganFP_179", - "Descriptor_FingerprintSet_MorganFP_182", - "Descriptor_FingerprintSet_MorganFP_183", - "Descriptor_FingerprintSet_MorganFP_184", - "Descriptor_FingerprintSet_MorganFP_185", - "Descriptor_FingerprintSet_MorganFP_186", - "Descriptor_FingerprintSet_MorganFP_187", - "Descriptor_FingerprintSet_MorganFP_188", - "Descriptor_FingerprintSet_MorganFP_189", - "Descriptor_FingerprintSet_MorganFP_191", - "Descriptor_FingerprintSet_MorganFP_192", - "Descriptor_FingerprintSet_MorganFP_193", - "Descriptor_FingerprintSet_MorganFP_194", - "Descriptor_FingerprintSet_MorganFP_195", - "Descriptor_FingerprintSet_MorganFP_196", - "Descriptor_FingerprintSet_MorganFP_197", - "Descriptor_FingerprintSet_MorganFP_198", - "Descriptor_FingerprintSet_MorganFP_199", - "Descriptor_FingerprintSet_MorganFP_200", - "Descriptor_FingerprintSet_MorganFP_201", - "Descriptor_FingerprintSet_MorganFP_202", - "Descriptor_FingerprintSet_MorganFP_203", - "Descriptor_FingerprintSet_MorganFP_204", - "Descriptor_FingerprintSet_MorganFP_205", - "Descriptor_FingerprintSet_MorganFP_206", - "Descriptor_FingerprintSet_MorganFP_207", - "Descriptor_FingerprintSet_MorganFP_208", - "Descriptor_FingerprintSet_MorganFP_209", - "Descriptor_FingerprintSet_MorganFP_210", - "Descriptor_FingerprintSet_MorganFP_211", - "Descriptor_FingerprintSet_MorganFP_212", - "Descriptor_FingerprintSet_MorganFP_213", - "Descriptor_FingerprintSet_MorganFP_214", - "Descriptor_FingerprintSet_MorganFP_215", - "Descriptor_FingerprintSet_MorganFP_216", - "Descriptor_FingerprintSet_MorganFP_217", - "Descriptor_FingerprintSet_MorganFP_218", - "Descriptor_FingerprintSet_MorganFP_219", - "Descriptor_FingerprintSet_MorganFP_221", - "Descriptor_FingerprintSet_MorganFP_226", - "Descriptor_FingerprintSet_MorganFP_228", - "Descriptor_FingerprintSet_MorganFP_229", - "Descriptor_FingerprintSet_MorganFP_230", - "Descriptor_FingerprintSet_MorganFP_231", - "Descriptor_FingerprintSet_MorganFP_232", - "Descriptor_FingerprintSet_MorganFP_233", - "Descriptor_FingerprintSet_MorganFP_234", - "Descriptor_FingerprintSet_MorganFP_235", - "Descriptor_FingerprintSet_MorganFP_237", - "Descriptor_FingerprintSet_MorganFP_239", - "Descriptor_FingerprintSet_MorganFP_241", - "Descriptor_FingerprintSet_MorganFP_242", - "Descriptor_FingerprintSet_MorganFP_243", - "Descriptor_FingerprintSet_MorganFP_244", - "Descriptor_FingerprintSet_MorganFP_245", - "Descriptor_FingerprintSet_MorganFP_246", - "Descriptor_FingerprintSet_MorganFP_247", - "Descriptor_FingerprintSet_MorganFP_248", - "Descriptor_FingerprintSet_MorganFP_249", - "Descriptor_FingerprintSet_MorganFP_250", - "Descriptor_FingerprintSet_MorganFP_251", - "Descriptor_FingerprintSet_MorganFP_252", - "Descriptor_FingerprintSet_MorganFP_254", - "Descriptor_FingerprintSet_MorganFP_255", - "Descriptor_RDkit_BCUT2D_CHGLO", - "Descriptor_RDkit_EState_VSA1", - "Descriptor_RDkit_EState_VSA7", - "Descriptor_RDkit_FractionCSP3", - "Descriptor_RDkit_MaxAbsEStateIndex", - "Descriptor_RDkit_MaxEStateIndex", - "Descriptor_RDkit_MinPartialCharge", - "Descriptor_RDkit_NumSaturatedHeterocycles", - "Descriptor_RDkit_PEOE_VSA10", - "Descriptor_RDkit_PEOE_VSA11", - "Descriptor_RDkit_PEOE_VSA4", - "Descriptor_RDkit_SlogP_VSA12", - "Descriptor_RDkit_SlogP_VSA4", - "Descriptor_RDkit_fr_ArN", - "Descriptor_RDkit_fr_NH2", - "Descriptor_RDkit_fr_Ndealkylation1", - "Descriptor_RDkit_fr_aryl_methyl", - "Descriptor_RDkit_fr_furan", - "Descriptor_RDkit_fr_imidazole", - "Descriptor_RDkit_fr_piperzine", - "Descriptor_RDkit_fr_thiazole", - "Descriptor_RDkit_fr_thiophene" + "MorganFP_0", + "MorganFP_1", + "MorganFP_2", + "MorganFP_3", + "MorganFP_4", + "MorganFP_5", + "MorganFP_7", + "MorganFP_8", + "MorganFP_9", + "MorganFP_11", + "MorganFP_12", + "MorganFP_13", + "MorganFP_14", + "MorganFP_15", + "MorganFP_16", + "MorganFP_17", + "MorganFP_18", + "MorganFP_20", + "MorganFP_21", + "MorganFP_22", + "MorganFP_23", + "MorganFP_24", + "MorganFP_25", + "MorganFP_26", + "MorganFP_27", + "MorganFP_28", + "MorganFP_29", + "MorganFP_30", + "MorganFP_31", + "MorganFP_32", + "MorganFP_33", + "MorganFP_34", + "MorganFP_35", + "MorganFP_36", + "MorganFP_37", + "MorganFP_38", + "MorganFP_39", + "MorganFP_40", + "MorganFP_41", + "MorganFP_42", + "MorganFP_43", + "MorganFP_44", + "MorganFP_45", + "MorganFP_46", + "MorganFP_47", + "MorganFP_48", + "MorganFP_50", + "MorganFP_51", + "MorganFP_52", + "MorganFP_53", + "MorganFP_54", + "MorganFP_55", + "MorganFP_56", + "MorganFP_57", + "MorganFP_58", + "MorganFP_59", + "MorganFP_60", + "MorganFP_61", + "MorganFP_62", + "MorganFP_63", + "MorganFP_65", + "MorganFP_66", + "MorganFP_67", + "MorganFP_68", + "MorganFP_69", + "MorganFP_71", + "MorganFP_72", + "MorganFP_73", + "MorganFP_74", + "MorganFP_75", + "MorganFP_77", + "MorganFP_79", + "MorganFP_80", + "MorganFP_82", + "MorganFP_83", + "MorganFP_84", + "MorganFP_85", + "MorganFP_86", + "MorganFP_87", + "MorganFP_88", + "MorganFP_89", + "MorganFP_90", + "MorganFP_91", + "MorganFP_92", + "MorganFP_93", + "MorganFP_94", + "MorganFP_95", + "MorganFP_96", + "MorganFP_99", + "MorganFP_101", + "MorganFP_102", + "MorganFP_103", + "MorganFP_104", + "MorganFP_105", + "MorganFP_106", + "MorganFP_108", + "MorganFP_109", + "MorganFP_110", + "MorganFP_111", + "MorganFP_112", + "MorganFP_113", + "MorganFP_114", + "MorganFP_115", + "MorganFP_117", + "MorganFP_118", + "MorganFP_119", + "MorganFP_120", + "MorganFP_121", + "MorganFP_122", + "MorganFP_123", + "MorganFP_124", + "MorganFP_125", + "MorganFP_126", + "MorganFP_127", + "MorganFP_128", + "MorganFP_129", + "MorganFP_131", + "MorganFP_132", + "MorganFP_133", + "MorganFP_134", + "MorganFP_135", + "MorganFP_136", + "MorganFP_137", + "MorganFP_138", + "MorganFP_139", + "MorganFP_140", + "MorganFP_141", + "MorganFP_142", + "MorganFP_144", + "MorganFP_145", + "MorganFP_146", + "MorganFP_147", + "MorganFP_148", + "MorganFP_149", + "MorganFP_150", + "MorganFP_151", + "MorganFP_152", + "MorganFP_153", + "MorganFP_154", + "MorganFP_155", + "MorganFP_156", + "MorganFP_157", + "MorganFP_158", + "MorganFP_160", + "MorganFP_161", + "MorganFP_162", + "MorganFP_163", + "MorganFP_164", + "MorganFP_165", + "MorganFP_166", + "MorganFP_167", + "MorganFP_168", + "MorganFP_169", + "MorganFP_170", + "MorganFP_172", + "MorganFP_173", + "MorganFP_174", + "MorganFP_175", + "MorganFP_177", + "MorganFP_178", + "MorganFP_179", + "MorganFP_182", + "MorganFP_183", + "MorganFP_184", + "MorganFP_185", + "MorganFP_186", + "MorganFP_187", + "MorganFP_188", + "MorganFP_189", + "MorganFP_191", + "MorganFP_192", + "MorganFP_193", + "MorganFP_194", + "MorganFP_195", + "MorganFP_196", + "MorganFP_197", + "MorganFP_198", + "MorganFP_199", + "MorganFP_200", + "MorganFP_201", + "MorganFP_202", + "MorganFP_203", + "MorganFP_204", + "MorganFP_205", + "MorganFP_206", + "MorganFP_207", + "MorganFP_208", + "MorganFP_209", + "MorganFP_210", + "MorganFP_211", + "MorganFP_212", + "MorganFP_213", + "MorganFP_214", + "MorganFP_215", + "MorganFP_216", + "MorganFP_217", + "MorganFP_218", + "MorganFP_219", + "MorganFP_221", + "MorganFP_226", + "MorganFP_228", + "MorganFP_229", + "MorganFP_230", + "MorganFP_231", + "MorganFP_232", + "MorganFP_233", + "MorganFP_234", + "MorganFP_235", + "MorganFP_237", + "MorganFP_239", + "MorganFP_241", + "MorganFP_242", + "MorganFP_243", + "MorganFP_244", + "MorganFP_245", + "MorganFP_246", + "MorganFP_247", + "MorganFP_248", + "MorganFP_249", + "MorganFP_250", + "MorganFP_251", + "MorganFP_252", + "MorganFP_254", + "MorganFP_255", + "BCUT2D_CHGLO", + "EState_VSA1", + "EState_VSA7", + "FractionCSP3", + "MaxAbsEStateIndex", + "MaxEStateIndex", + "MinPartialCharge", + "NumSaturatedHeterocycles", + "PEOE_VSA10", + "PEOE_VSA11", + "PEOE_VSA4", + "SlogP_VSA12", + "SlogP_VSA4", + "fr_ArN", + "fr_NH2", + "fr_Ndealkylation1", + "fr_aryl_methyl", + "fr_furan", + "fr_imidazole", + "fr_piperzine", + "fr_thiazole", + "fr_thiophene" ] ] }, "versions": { "py/tuple": [ "sklearn", - "1.2.1" + "1.4.0" ] } } @@ -1580,9 +1567,9 @@ }, "earlyStopping": null, "parameters": { - "seed": 478163327 + "random_state": 478163327 }, - "alg": "xgboost.sklearn.XGBClassifier", + "alg": "sklearn.ensemble._forest.ExtraTreesClassifier", "randomState": 478163327, "estimator": "./ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327.json" } diff --git a/testing/test_consistency/expected/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327_replica.json b/testing/test_consistency/expected/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327_replica.json index 4f4f971e..b51cebd1 100644 --- a/testing/test_consistency/expected/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327_replica.json +++ b/testing/test_consistency/expected/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327_replica.json @@ -10,18 +10,10 @@ }, "descriptors": [ { - "py/object": "qsprpred.data.descriptors.sets.FingerprintSet", + "py/object": "qsprpred.data.descriptors.fingerprints.MorganFP", "py/state": { - "_isFP": true, - "fingerprintType": "MorganFP", - "_args": { - "py/tuple": [] - }, - "_kwargs": { - "radius": 2, - "nBits": 256 - }, - "_keepindices": [ + "idProp": "QSPRID", + "_usedBits": [ 0, 1, 2, @@ -279,270 +271,273 @@ 254, 255 ], + "radius": 2, + "nBits": 256, + "kwargs": {}, "descriptors": [ - "0", - "1", - "2", - "3", - "4", - "5", - "6", - "7", - "8", - "9", - "10", - "11", - "12", - "13", - "14", - "15", - "16", - "17", - "18", - "19", - "20", - "21", - "22", - "23", - "24", - "25", - "26", - "27", - "28", - "29", - "30", - "31", - "32", - "33", - "34", - "35", - "36", - "37", - "38", - "39", - "40", - "41", - "42", - "43", - "44", - "45", - "46", - "47", - "48", - "49", - "50", - "51", - "52", - "53", - "54", - "55", - "56", - "57", - "58", - "59", - "60", - "61", - "62", - "63", - "64", - "65", - "66", - "67", - "68", - "69", - "70", - "71", - "72", - "73", - "74", - "75", - "76", - "77", - "78", - "79", - "80", - "81", - "82", - "83", - "84", - "85", - "86", - "87", - "88", - "89", - "90", - "91", - "92", - "93", - "94", - "95", - "96", - "97", - "98", - "99", - "100", - "101", - "102", - "103", - "104", - "105", - "106", - "107", - "108", - "109", - "110", - "111", - "112", - "113", - "114", - "115", - "116", - "117", - "118", - "119", - "120", - "121", - "122", - "123", - "124", - "125", - "126", - "127", - "128", - "129", - "130", - "131", - "132", - "133", - "134", - "135", - "136", - "137", - "138", - "139", - "140", - "141", - "142", - "143", - "144", - "145", - "146", - "147", - "148", - "149", - "150", - "151", - "152", - "153", - "154", - "155", - "156", - "157", - "158", - "159", - "160", - "161", - "162", - "163", - "164", - "165", - "166", - "167", - "168", - "169", - "170", - "171", - "172", - "173", - "174", - "175", - "176", - "177", - "178", - "179", - "180", - "181", - "182", - "183", - "184", - "185", - "186", - "187", - "188", - "189", - "190", - "191", - "192", - "193", - "194", - "195", - "196", - "197", - "198", - "199", - "200", - "201", - "202", - "203", - "204", - "205", - "206", - "207", - "208", - "209", - "210", - "211", - "212", - "213", - "214", - "215", - "216", - "217", - "218", - "219", - "220", - "221", - "222", - "223", - "224", - "225", - "226", - "227", - "228", - "229", - "230", - "231", - "232", - "233", - "234", - "235", - "236", - "237", - "238", - "239", - "240", - "241", - "242", - "243", - "244", - "245", - "246", - "247", - "248", - "249", - "250", - "251", - "252", - "253", - "254", - "255" + "MorganFP_0", + "MorganFP_1", + "MorganFP_2", + "MorganFP_3", + "MorganFP_4", + "MorganFP_5", + "MorganFP_6", + "MorganFP_7", + "MorganFP_8", + "MorganFP_9", + "MorganFP_10", + "MorganFP_11", + "MorganFP_12", + "MorganFP_13", + "MorganFP_14", + "MorganFP_15", + "MorganFP_16", + "MorganFP_17", + "MorganFP_18", + "MorganFP_19", + "MorganFP_20", + "MorganFP_21", + "MorganFP_22", + "MorganFP_23", + "MorganFP_24", + "MorganFP_25", + "MorganFP_26", + "MorganFP_27", + "MorganFP_28", + "MorganFP_29", + "MorganFP_30", + "MorganFP_31", + "MorganFP_32", + "MorganFP_33", + "MorganFP_34", + "MorganFP_35", + "MorganFP_36", + "MorganFP_37", + "MorganFP_38", + "MorganFP_39", + "MorganFP_40", + "MorganFP_41", + "MorganFP_42", + "MorganFP_43", + "MorganFP_44", + "MorganFP_45", + "MorganFP_46", + "MorganFP_47", + "MorganFP_48", + "MorganFP_49", + "MorganFP_50", + "MorganFP_51", + "MorganFP_52", + "MorganFP_53", + "MorganFP_54", + "MorganFP_55", + "MorganFP_56", + "MorganFP_57", + "MorganFP_58", + "MorganFP_59", + "MorganFP_60", + "MorganFP_61", + "MorganFP_62", + "MorganFP_63", + "MorganFP_64", + "MorganFP_65", + "MorganFP_66", + "MorganFP_67", + "MorganFP_68", + "MorganFP_69", + "MorganFP_70", + "MorganFP_71", + "MorganFP_72", + "MorganFP_73", + "MorganFP_74", + "MorganFP_75", + "MorganFP_76", + "MorganFP_77", + "MorganFP_78", + "MorganFP_79", + "MorganFP_80", + "MorganFP_81", + "MorganFP_82", + "MorganFP_83", + "MorganFP_84", + "MorganFP_85", + "MorganFP_86", + "MorganFP_87", + "MorganFP_88", + "MorganFP_89", + "MorganFP_90", + "MorganFP_91", + "MorganFP_92", + "MorganFP_93", + "MorganFP_94", + "MorganFP_95", + "MorganFP_96", + "MorganFP_97", + "MorganFP_98", + "MorganFP_99", + "MorganFP_100", + "MorganFP_101", + "MorganFP_102", + "MorganFP_103", + "MorganFP_104", + "MorganFP_105", + "MorganFP_106", + "MorganFP_107", + "MorganFP_108", + "MorganFP_109", + "MorganFP_110", + "MorganFP_111", + "MorganFP_112", + "MorganFP_113", + "MorganFP_114", + "MorganFP_115", + "MorganFP_116", + "MorganFP_117", + "MorganFP_118", + "MorganFP_119", + "MorganFP_120", + "MorganFP_121", + "MorganFP_122", + "MorganFP_123", + "MorganFP_124", + "MorganFP_125", + "MorganFP_126", + "MorganFP_127", + "MorganFP_128", + "MorganFP_129", + "MorganFP_130", + "MorganFP_131", + "MorganFP_132", + "MorganFP_133", + "MorganFP_134", + "MorganFP_135", + "MorganFP_136", + "MorganFP_137", + "MorganFP_138", + "MorganFP_139", + "MorganFP_140", + "MorganFP_141", + "MorganFP_142", + "MorganFP_143", + "MorganFP_144", + "MorganFP_145", + "MorganFP_146", + "MorganFP_147", + "MorganFP_148", + "MorganFP_149", + "MorganFP_150", + "MorganFP_151", + "MorganFP_152", + "MorganFP_153", + "MorganFP_154", + "MorganFP_155", + "MorganFP_156", + "MorganFP_157", + "MorganFP_158", + "MorganFP_159", + "MorganFP_160", + "MorganFP_161", + "MorganFP_162", + "MorganFP_163", + "MorganFP_164", + "MorganFP_165", + "MorganFP_166", + "MorganFP_167", + "MorganFP_168", + "MorganFP_169", + "MorganFP_170", + "MorganFP_171", + "MorganFP_172", + "MorganFP_173", + "MorganFP_174", + "MorganFP_175", + "MorganFP_176", + "MorganFP_177", + "MorganFP_178", + "MorganFP_179", + "MorganFP_180", + "MorganFP_181", + "MorganFP_182", + "MorganFP_183", + "MorganFP_184", + "MorganFP_185", + "MorganFP_186", + "MorganFP_187", + "MorganFP_188", + "MorganFP_189", + "MorganFP_190", + "MorganFP_191", + "MorganFP_192", + "MorganFP_193", + "MorganFP_194", + "MorganFP_195", + "MorganFP_196", + "MorganFP_197", + "MorganFP_198", + "MorganFP_199", + "MorganFP_200", + "MorganFP_201", + "MorganFP_202", + "MorganFP_203", + "MorganFP_204", + "MorganFP_205", + "MorganFP_206", + "MorganFP_207", + "MorganFP_208", + "MorganFP_209", + "MorganFP_210", + "MorganFP_211", + "MorganFP_212", + "MorganFP_213", + "MorganFP_214", + "MorganFP_215", + "MorganFP_216", + "MorganFP_217", + "MorganFP_218", + "MorganFP_219", + "MorganFP_220", + "MorganFP_221", + "MorganFP_222", + "MorganFP_223", + "MorganFP_224", + "MorganFP_225", + "MorganFP_226", + "MorganFP_227", + "MorganFP_228", + "MorganFP_229", + "MorganFP_230", + "MorganFP_231", + "MorganFP_232", + "MorganFP_233", + "MorganFP_234", + "MorganFP_235", + "MorganFP_236", + "MorganFP_237", + "MorganFP_238", + "MorganFP_239", + "MorganFP_240", + "MorganFP_241", + "MorganFP_242", + "MorganFP_243", + "MorganFP_244", + "MorganFP_245", + "MorganFP_246", + "MorganFP_247", + "MorganFP_248", + "MorganFP_249", + "MorganFP_250", + "MorganFP_251", + "MorganFP_252", + "MorganFP_253", + "MorganFP_254", + "MorganFP_255" ] } }, { "py/object": "qsprpred.data.descriptors.sets.RDKitDescs", "py/state": { - "_isFP": false, + "idProp": "QSPRID", "_descriptors": [ "AvgIpc", "BCUT2D_CHGHI", @@ -992,8 +987,8 @@ 6.5 ], "_nClasses": 2, - "transformer": null, - "imputer": null + "imputer": null, + "transformer": null } } ], @@ -1028,7 +1023,7 @@ "with_mean": true, "with_std": true, "copy": true, - "_sklearn_version": "1.2.1" + "_sklearn_version": "1.4.0" } }, "feature_fill_value": 0.0, @@ -1037,7 +1032,7 @@ "optimizer": null, "assessors": [ { - "py/object": "qsprpred.models.assessment_methods.CrossValAssessor", + "py/object": "qsprpred.models.assessment.methods.CrossValAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1046,12 +1041,18 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._ThresholdScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._ranking.roc_auc_score" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": { + "py/tuple": [ + "decision_function", + "predict_proba" + ] + } }, "name": "roc_auc_score" }, @@ -1060,7 +1061,7 @@ "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.CrossValAssessor", + "py/object": "qsprpred.models.assessment.methods.CrossValAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1069,12 +1070,13 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._classification.matthews_corrcoef" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": "predict" }, "name": "matthews_corrcoef" }, @@ -1083,7 +1085,7 @@ "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.TestSetAssessor", + "py/object": "qsprpred.models.assessment.methods.TestSetAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1092,12 +1094,18 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._ThresholdScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._ranking.roc_auc_score" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": { + "py/tuple": [ + "decision_function", + "predict_proba" + ] + } }, "name": "roc_auc_score" }, @@ -1105,7 +1113,7 @@ "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.TestSetAssessor", + "py/object": "qsprpred.models.assessment.methods.TestSetAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1114,12 +1122,13 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._classification.matthews_corrcoef" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": "predict" }, "name": "matthews_corrcoef" }, @@ -1128,7 +1137,7 @@ } ], "randomSeed": 478163327, - "model": "/home/sichom/projects/QSPRpred/testing/test_consistency/data/models/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327_meta.json", + "model": "/zfsdata/data/helle/01_MainProjects/03_QSPRpred/Scripts/QSPRpred/testing/test_consistency/data/models/ConsistencyChecksCLS_478163327/ConsistencyChecksCLS_478163327_meta.json", "ds": null, "results": null } diff --git a/testing/test_consistency/expected/ConsistencyChecksREG_107420369/ConsistencyChecksREG_107420369.cv.tsv b/testing/test_consistency/expected/ConsistencyChecksREG_107420369/ConsistencyChecksREG_107420369.cv.tsv index b5ab2d25..bf78d929 100644 --- a/testing/test_consistency/expected/ConsistencyChecksREG_107420369/ConsistencyChecksREG_107420369.cv.tsv +++ b/testing/test_consistency/expected/ConsistencyChecksREG_107420369/ConsistencyChecksREG_107420369.cv.tsv @@ -1,241 +1,241 @@ QSPRID pchembl_value_Mean_Label pchembl_value_Mean_Prediction Fold -ConsistencyChecks_004 7.01 6.81197 0.0 -ConsistencyChecks_011 7.29 7.4107 0.0 -ConsistencyChecks_076 8.52 6.67533 0.0 -ConsistencyChecks_236 7.77 6.53035 0.0 -ConsistencyChecks_026 4.38 5.71777 0.0 -ConsistencyChecks_093 6.7 5.92402 0.0 -ConsistencyChecks_089 8.6 7.79692 0.0 -ConsistencyChecks_196 7.44 8.10769 0.0 -ConsistencyChecks_169 7.32 6.46617 0.0 -ConsistencyChecks_000 5.77 6.43872 0.0 -ConsistencyChecks_023 6.1 5.89839 0.0 -ConsistencyChecks_262 6.4 6.39329 0.0 -ConsistencyChecks_103 4.47 6.89985 0.0 -ConsistencyChecks_129 5.34 5.50956 0.0 -ConsistencyChecks_206 6.26 5.93672 0.0 -ConsistencyChecks_277 7.09 6.31129 0.0 -ConsistencyChecks_134 7.44 6.45402 0.0 -ConsistencyChecks_062 6.56 6.09002 0.0 -ConsistencyChecks_185 8.89 8.40499 0.0 -ConsistencyChecks_091 5.16 6.06448 0.0 -ConsistencyChecks_215 5.01 5.6864 0.0 -ConsistencyChecks_295 8.48 6.08099 0.0 -ConsistencyChecks_137 8.15 7.74658 0.0 -ConsistencyChecks_258 5.42 5.7581 0.0 -ConsistencyChecks_153 5.31 6.15301 0.0 -ConsistencyChecks_037 6.6 6.66774 0.0 -ConsistencyChecks_275 5.66 5.03254 0.0 -ConsistencyChecks_226 6.77 6.01965 0.0 -ConsistencyChecks_108 7.17 6.46317 0.0 -ConsistencyChecks_235 4.95 6.03341 0.0 -ConsistencyChecks_018 9.37 7.74266 0.0 -ConsistencyChecks_201 7.34 7.98848 0.0 -ConsistencyChecks_216 6.76 6.6938 0.0 -ConsistencyChecks_213 7.28 6.41397 0.0 -ConsistencyChecks_127 7.96 7.58219 0.0 -ConsistencyChecks_131 5.22 6.53551 0.0 -ConsistencyChecks_092 7.35 5.77232 0.0 -ConsistencyChecks_045 7.4 8.69542 0.0 -ConsistencyChecks_028 7.38 8.03606 0.0 -ConsistencyChecks_210 6.4 6.73617 0.0 -ConsistencyChecks_130 8.7 8.41079 0.0 -ConsistencyChecks_248 7.4 8.57587 0.0 -ConsistencyChecks_219 4.62 6.14487 0.0 -ConsistencyChecks_121 6.11 6.04267 0.0 -ConsistencyChecks_096 7.102 6.53007 0.0 -ConsistencyChecks_234 5.86 6.37122 0.0 -ConsistencyChecks_171 6.93 6.46341 0.0 -ConsistencyChecks_008 9.0 8.59519 0.0 -ConsistencyChecks_063 6.24 6.87123 1.0 -ConsistencyChecks_261 5.82 6.52694 1.0 -ConsistencyChecks_180 6.08 5.95403 1.0 -ConsistencyChecks_218 6.47 6.46248 1.0 -ConsistencyChecks_066 6.39667 5.53473 1.0 -ConsistencyChecks_172 5.8 5.89747 1.0 -ConsistencyChecks_191 8.835 6.73422 1.0 -ConsistencyChecks_152 6.67 8.22724 1.0 -ConsistencyChecks_090 5.43 7.11086 1.0 -ConsistencyChecks_157 6.54 6.74575 1.0 -ConsistencyChecks_003 6.94 6.33031 1.0 -ConsistencyChecks_168 4.53 6.48634 1.0 -ConsistencyChecks_020 7.11 6.82791 1.0 -ConsistencyChecks_038 6.98 6.17866 1.0 -ConsistencyChecks_116 7.3 7.10907 1.0 -ConsistencyChecks_139 5.17 6.34842 1.0 -ConsistencyChecks_039 7.12 6.82361 1.0 -ConsistencyChecks_181 5.32 6.27422 1.0 -ConsistencyChecks_239 7.48 6.88649 1.0 -ConsistencyChecks_284 7.08 7.23496 1.0 -ConsistencyChecks_001 6.64 6.48423 1.0 -ConsistencyChecks_085 6.38 6.47735 1.0 -ConsistencyChecks_156 5.97 5.25874 1.0 -ConsistencyChecks_125 5.65 6.01626 1.0 -ConsistencyChecks_043 7.3 6.59 1.0 -ConsistencyChecks_214 5.22 6.60213 1.0 -ConsistencyChecks_237 8.31 6.64458 1.0 -ConsistencyChecks_041 6.1 5.61632 1.0 -ConsistencyChecks_022 6.16 6.3346 1.0 -ConsistencyChecks_055 7.07 6.24052 1.0 -ConsistencyChecks_240 4.75 5.92232 1.0 -ConsistencyChecks_084 6.21 6.1931 1.0 -ConsistencyChecks_268 5.36 5.74064 1.0 -ConsistencyChecks_243 5.63 5.44045 1.0 -ConsistencyChecks_274 7.92 8.08771 1.0 -ConsistencyChecks_029 8.92 6.80587 1.0 -ConsistencyChecks_100 8.72 8.69538 1.0 -ConsistencyChecks_251 7.75 7.09652 1.0 -ConsistencyChecks_154 5.54 6.50514 1.0 -ConsistencyChecks_183 4.89 6.84809 1.0 -ConsistencyChecks_042 6.5 8.04398 1.0 -ConsistencyChecks_267 6.75 7.28003 1.0 -ConsistencyChecks_086 6.18 6.94658 1.0 -ConsistencyChecks_060 6.46 5.68868 1.0 -ConsistencyChecks_198 7.65 8.83354 1.0 -ConsistencyChecks_052 6.69 7.98348 1.0 -ConsistencyChecks_057 9.085 8.39208 1.0 -ConsistencyChecks_211 8.22 7.14026 1.0 -ConsistencyChecks_010 6.89 6.26579 2.0 -ConsistencyChecks_229 6.62 6.96342 2.0 -ConsistencyChecks_111 7.47 6.56696 2.0 -ConsistencyChecks_056 5.37 6.67872 2.0 -ConsistencyChecks_115 5.17 6.40227 2.0 -ConsistencyChecks_161 7.82 6.05025 2.0 -ConsistencyChecks_088 5.11 6.02848 2.0 -ConsistencyChecks_142 6.52 6.46237 2.0 -ConsistencyChecks_162 7.06 7.06489 2.0 -ConsistencyChecks_194 7.48 7.04175 2.0 -ConsistencyChecks_167 6.66 6.94555 2.0 -ConsistencyChecks_054 9.23 6.91944 2.0 -ConsistencyChecks_220 5.18 6.19214 2.0 -ConsistencyChecks_187 4.37 6.89695 2.0 -ConsistencyChecks_197 7.66 7.27363 2.0 -ConsistencyChecks_294 8.54 7.24175 2.0 -ConsistencyChecks_098 6.47 8.20279 2.0 -ConsistencyChecks_174 6.96 5.53921 2.0 -ConsistencyChecks_140 6.0 6.77786 2.0 -ConsistencyChecks_260 5.51 6.26048 2.0 -ConsistencyChecks_177 7.61 7.06648 2.0 -ConsistencyChecks_170 7.0 7.21188 2.0 -ConsistencyChecks_242 7.52 8.02657 2.0 -ConsistencyChecks_264 8.18 6.43687 2.0 -ConsistencyChecks_189 6.43 7.53512 2.0 -ConsistencyChecks_202 6.33 6.37175 2.0 -ConsistencyChecks_199 6.88 7.16845 2.0 -ConsistencyChecks_033 5.4 6.60703 2.0 -ConsistencyChecks_297 8.3 7.15022 2.0 -ConsistencyChecks_221 5.93 6.66337 2.0 -ConsistencyChecks_123 8.13 7.44148 2.0 -ConsistencyChecks_044 4.66667 5.88045 2.0 -ConsistencyChecks_269 7.1 7.2318 2.0 -ConsistencyChecks_164 8.33 8.14423 2.0 -ConsistencyChecks_087 5.57 6.19537 2.0 -ConsistencyChecks_280 4.96 7.30787 2.0 -ConsistencyChecks_145 8.19 6.75277 2.0 -ConsistencyChecks_249 5.94 6.60326 2.0 -ConsistencyChecks_071 5.95 7.79157 2.0 -ConsistencyChecks_296 9.555 8.52967 2.0 -ConsistencyChecks_053 5.46 7.26831 2.0 -ConsistencyChecks_046 9.7 7.76934 2.0 -ConsistencyChecks_281 8.03 8.44579 2.0 -ConsistencyChecks_227 7.92 7.66163 2.0 -ConsistencyChecks_285 5.27 5.45346 2.0 -ConsistencyChecks_079 4.85 6.88888 2.0 -ConsistencyChecks_002 7.88 8.30699 2.0 -ConsistencyChecks_212 9.22 8.95869 2.0 -ConsistencyChecks_005 6.96 6.95846 3.0 -ConsistencyChecks_141 7.07 8.23681 3.0 -ConsistencyChecks_006 7.24 6.21237 3.0 -ConsistencyChecks_224 6.87 6.74892 3.0 -ConsistencyChecks_299 7.6 6.17811 3.0 -ConsistencyChecks_009 7.08 6.67345 3.0 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+ConsistencyChecks_138 6.94 7.25084 4.0 +ConsistencyChecks_080 5.61 6.08898 4.0 +ConsistencyChecks_250 6.93 6.12082 4.0 +ConsistencyChecks_050 6.13 6.75749 4.0 +ConsistencyChecks_217 8.52 8.56237 4.0 diff --git a/testing/test_consistency/expected/ConsistencyChecksREG_107420369/ConsistencyChecksREG_107420369.ind.tsv b/testing/test_consistency/expected/ConsistencyChecksREG_107420369/ConsistencyChecksREG_107420369.ind.tsv index 33b0b331..750d8391 100644 --- a/testing/test_consistency/expected/ConsistencyChecksREG_107420369/ConsistencyChecksREG_107420369.ind.tsv +++ b/testing/test_consistency/expected/ConsistencyChecksREG_107420369/ConsistencyChecksREG_107420369.ind.tsv @@ -1,61 +1,61 @@ QSPRID pchembl_value_Mean_Label pchembl_value_Mean_Prediction -ConsistencyChecks_193 6.68 6.5236 -ConsistencyChecks_292 9.05 7.643 -ConsistencyChecks_207 9.92 6.71305 -ConsistencyChecks_288 6.58 6.115 -ConsistencyChecks_158 5.09 6.46332 -ConsistencyChecks_119 8.35 8.96036 -ConsistencyChecks_160 5.89 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"Descriptor_RDkit_fr_Al_OH_noTert", - "Descriptor_RDkit_fr_ArN", - "Descriptor_RDkit_fr_Ar_NH", - "Descriptor_RDkit_fr_NH2", - "Descriptor_RDkit_fr_Ndealkylation1", - "Descriptor_RDkit_fr_Nhpyrrole", - "Descriptor_RDkit_fr_aryl_methyl", - "Descriptor_RDkit_fr_furan", - "Descriptor_RDkit_fr_imidazole", - "Descriptor_RDkit_fr_para_hydroxylation", - "Descriptor_RDkit_fr_piperzine", - "Descriptor_RDkit_fr_thiazole" + "MorganFP_0", + "MorganFP_1", + "MorganFP_2", + "MorganFP_3", + "MorganFP_4", + "MorganFP_5", + "MorganFP_6", + "MorganFP_7", + "MorganFP_8", + "MorganFP_9", + "MorganFP_11", + "MorganFP_12", + "MorganFP_13", + "MorganFP_14", + "MorganFP_15", + "MorganFP_16", + "MorganFP_17", + "MorganFP_18", + "MorganFP_20", + "MorganFP_21", + "MorganFP_22", + "MorganFP_23", + "MorganFP_24", + "MorganFP_25", + "MorganFP_26", + "MorganFP_27", + "MorganFP_28", + "MorganFP_29", + "MorganFP_30", + "MorganFP_31", + "MorganFP_32", + "MorganFP_33", + "MorganFP_34", + "MorganFP_36", + "MorganFP_37", + "MorganFP_38", + "MorganFP_39", + "MorganFP_40", + "MorganFP_41", + "MorganFP_42", + "MorganFP_43", + "MorganFP_44", + "MorganFP_45", + "MorganFP_46", + "MorganFP_47", + "MorganFP_48", + "MorganFP_50", + "MorganFP_51", + "MorganFP_52", + "MorganFP_54", + "MorganFP_55", + "MorganFP_56", + "MorganFP_57", + "MorganFP_58", + "MorganFP_59", + "MorganFP_60", + "MorganFP_61", + "MorganFP_62", + "MorganFP_63", + "MorganFP_65", + "MorganFP_66", + "MorganFP_67", + "MorganFP_68", + "MorganFP_69", + "MorganFP_71", + "MorganFP_72", + "MorganFP_73", + "MorganFP_74", + "MorganFP_75", + "MorganFP_77", + "MorganFP_78", + "MorganFP_79", + "MorganFP_80", + "MorganFP_82", + "MorganFP_83", + "MorganFP_84", + "MorganFP_85", + "MorganFP_86", + "MorganFP_87", + "MorganFP_88", + "MorganFP_89", + "MorganFP_90", + "MorganFP_91", + "MorganFP_92", + "MorganFP_93", + "MorganFP_94", + "MorganFP_95", + "MorganFP_96", + "MorganFP_98", + "MorganFP_99", + "MorganFP_101", + "MorganFP_102", + "MorganFP_103", + "MorganFP_104", + "MorganFP_105", + "MorganFP_106", + "MorganFP_108", + "MorganFP_109", + "MorganFP_110", + "MorganFP_111", + "MorganFP_112", + "MorganFP_113", + "MorganFP_114", + "MorganFP_115", + "MorganFP_117", + "MorganFP_118", + "MorganFP_119", + "MorganFP_120", + "MorganFP_121", + "MorganFP_122", + "MorganFP_123", + "MorganFP_124", + "MorganFP_125", + "MorganFP_126", + "MorganFP_127", + "MorganFP_128", + "MorganFP_129", + "MorganFP_131", + "MorganFP_132", + "MorganFP_133", + "MorganFP_134", + "MorganFP_135", + "MorganFP_136", + "MorganFP_137", + "MorganFP_138", + "MorganFP_139", + "MorganFP_140", + "MorganFP_141", + "MorganFP_142", + "MorganFP_144", + "MorganFP_145", + "MorganFP_146", + "MorganFP_147", + "MorganFP_148", + "MorganFP_149", + "MorganFP_150", + "MorganFP_151", + "MorganFP_152", + "MorganFP_153", + "MorganFP_154", + "MorganFP_155", + "MorganFP_156", + "MorganFP_157", + "MorganFP_158", + "MorganFP_160", + "MorganFP_161", + "MorganFP_162", + "MorganFP_163", + "MorganFP_164", + "MorganFP_165", + "MorganFP_166", + "MorganFP_167", + "MorganFP_168", + "MorganFP_169", + "MorganFP_170", + "MorganFP_172", + "MorganFP_173", + "MorganFP_174", + "MorganFP_175", + "MorganFP_177", + "MorganFP_178", + "MorganFP_179", + "MorganFP_182", + "MorganFP_183", + "MorganFP_184", + "MorganFP_185", + "MorganFP_186", + "MorganFP_187", + "MorganFP_188", + "MorganFP_189", + "MorganFP_191", + "MorganFP_192", + "MorganFP_193", + "MorganFP_194", + "MorganFP_195", + "MorganFP_196", + "MorganFP_197", + "MorganFP_198", + "MorganFP_199", + "MorganFP_200", + "MorganFP_201", + "MorganFP_202", + "MorganFP_203", + "MorganFP_204", + "MorganFP_205", + "MorganFP_206", + "MorganFP_207", + "MorganFP_208", + "MorganFP_209", + "MorganFP_210", + "MorganFP_211", + "MorganFP_212", + "MorganFP_213", + "MorganFP_214", + "MorganFP_215", + "MorganFP_216", + "MorganFP_217", + "MorganFP_218", + "MorganFP_219", + "MorganFP_221", + "MorganFP_226", + "MorganFP_228", + "MorganFP_229", + "MorganFP_230", + "MorganFP_231", + "MorganFP_232", + "MorganFP_233", + "MorganFP_234", + "MorganFP_235", + "MorganFP_237", + "MorganFP_239", + "MorganFP_241", + "MorganFP_242", + "MorganFP_243", + "MorganFP_244", + "MorganFP_245", + "MorganFP_246", + "MorganFP_247", + "MorganFP_248", + "MorganFP_249", + "MorganFP_250", + "MorganFP_251", + "MorganFP_252", + "MorganFP_255", + "BCUT2D_CHGLO", + "EState_VSA1", + "EState_VSA2", + "EState_VSA7", + "FractionCSP3", + "MaxAbsEStateIndex", + "MaxEStateIndex", + "MinPartialCharge", + "NumAromaticRings", + "NumSaturatedHeterocycles", + "PEOE_VSA11", + "PEOE_VSA4", + "SlogP_VSA12", + "SlogP_VSA4", + "fr_Al_OH", + "fr_Al_OH_noTert", + "fr_ArN", + "fr_Ar_NH", + "fr_NH2", + "fr_Ndealkylation1", + "fr_Nhpyrrole", + "fr_aryl_methyl", + "fr_furan", + "fr_imidazole", + "fr_para_hydroxylation", + "fr_piperzine", + "fr_thiazole" ] ] }, "versions": { "py/tuple": [ "sklearn", - "1.2.1" + "1.4.0" ] } } } }, "earlyStopping": null, - "parameters": null, - "alg": "sklearn.cross_decomposition._pls.PLSRegression", + "parameters": { + "random_state": 107420369 + }, + "alg": "xgboost.sklearn.XGBRegressor", "randomState": 107420369, "estimator": "./ConsistencyChecksREG_107420369/ConsistencyChecksREG_107420369.json" } diff --git a/testing/test_consistency/expected/ConsistencyChecksREG_107420369/ConsistencyChecksREG_107420369_replica.json b/testing/test_consistency/expected/ConsistencyChecksREG_107420369/ConsistencyChecksREG_107420369_replica.json index 66b612d5..65875ce8 100644 --- a/testing/test_consistency/expected/ConsistencyChecksREG_107420369/ConsistencyChecksREG_107420369_replica.json +++ b/testing/test_consistency/expected/ConsistencyChecksREG_107420369/ConsistencyChecksREG_107420369_replica.json @@ -10,18 +10,10 @@ }, "descriptors": [ { - "py/object": "qsprpred.data.descriptors.sets.FingerprintSet", + "py/object": "qsprpred.data.descriptors.fingerprints.MorganFP", "py/state": { - "_isFP": true, - "fingerprintType": "MorganFP", - "_args": { - "py/tuple": [] - }, - "_kwargs": { - "radius": 2, - "nBits": 256 - }, - "_keepindices": [ + "idProp": "QSPRID", + "_usedBits": [ 0, 1, 2, @@ -279,270 +271,273 @@ 254, 255 ], + "radius": 2, + "nBits": 256, + "kwargs": {}, "descriptors": [ - "0", - "1", - "2", - "3", - "4", - "5", - "6", - "7", - "8", - "9", - "10", - "11", - "12", - "13", - "14", - "15", - "16", - "17", - "18", - "19", - "20", - "21", - "22", - "23", - "24", - "25", - "26", - "27", - "28", - "29", - "30", - "31", - "32", - "33", - "34", - "35", - "36", - "37", - "38", - "39", - "40", - "41", - "42", - "43", - "44", - "45", - "46", - "47", - "48", - "49", - "50", - "51", - "52", - "53", - "54", - "55", - "56", - "57", - "58", - "59", - "60", - "61", - "62", - "63", - "64", - "65", - "66", - "67", - "68", - "69", - "70", - "71", - "72", - "73", - "74", - "75", - "76", - "77", - "78", - "79", - "80", - "81", - "82", - "83", - "84", - "85", - "86", - "87", - "88", - "89", - "90", - "91", - "92", - "93", - "94", - "95", - "96", - "97", - "98", - "99", - "100", - "101", - "102", - "103", - "104", - "105", - "106", - "107", - "108", - "109", - "110", - "111", - "112", - "113", - "114", - "115", - "116", - "117", - "118", - "119", - "120", - "121", - "122", - "123", - "124", - "125", - "126", - "127", - "128", - "129", - "130", - "131", - "132", - "133", - "134", - "135", - "136", - "137", - "138", - "139", - "140", - "141", - "142", - "143", - "144", - "145", - "146", - "147", - "148", - "149", - "150", - "151", - "152", - "153", - "154", - "155", - "156", - "157", - "158", - "159", - "160", - "161", - "162", - "163", - "164", - "165", - "166", - "167", - "168", - "169", - "170", - "171", - "172", - "173", - "174", - "175", - "176", - "177", - "178", - "179", - "180", - "181", - "182", - "183", - "184", - "185", - "186", - "187", - "188", - "189", - "190", - "191", - "192", - "193", - "194", - "195", - "196", - "197", - "198", - "199", - "200", - "201", - "202", - "203", - "204", - "205", - "206", - "207", - "208", - "209", - "210", - "211", - "212", - "213", - "214", - "215", - "216", - "217", - "218", - "219", - "220", - "221", - "222", - "223", - "224", - "225", - "226", - "227", - "228", - "229", - "230", - "231", - "232", - "233", - "234", - "235", - "236", - "237", - "238", - "239", - "240", - "241", - "242", - "243", - "244", - "245", - "246", - "247", - "248", - "249", - "250", - "251", - "252", - "253", - "254", - "255" + "MorganFP_0", + "MorganFP_1", + "MorganFP_2", + "MorganFP_3", + "MorganFP_4", + "MorganFP_5", + "MorganFP_6", + "MorganFP_7", + "MorganFP_8", + "MorganFP_9", + "MorganFP_10", + "MorganFP_11", + "MorganFP_12", + "MorganFP_13", + "MorganFP_14", + "MorganFP_15", + "MorganFP_16", + "MorganFP_17", + "MorganFP_18", + "MorganFP_19", + "MorganFP_20", + "MorganFP_21", + "MorganFP_22", + "MorganFP_23", + "MorganFP_24", + "MorganFP_25", + "MorganFP_26", + "MorganFP_27", + "MorganFP_28", + "MorganFP_29", + "MorganFP_30", + "MorganFP_31", + "MorganFP_32", + "MorganFP_33", + "MorganFP_34", + "MorganFP_35", + "MorganFP_36", + "MorganFP_37", + "MorganFP_38", + "MorganFP_39", + "MorganFP_40", + "MorganFP_41", + "MorganFP_42", + "MorganFP_43", + "MorganFP_44", + "MorganFP_45", + "MorganFP_46", + "MorganFP_47", + "MorganFP_48", + "MorganFP_49", + "MorganFP_50", + "MorganFP_51", + "MorganFP_52", + "MorganFP_53", + "MorganFP_54", + "MorganFP_55", + "MorganFP_56", + "MorganFP_57", + "MorganFP_58", + "MorganFP_59", + "MorganFP_60", + "MorganFP_61", + "MorganFP_62", + "MorganFP_63", + "MorganFP_64", + "MorganFP_65", + "MorganFP_66", + "MorganFP_67", + "MorganFP_68", + "MorganFP_69", + "MorganFP_70", + "MorganFP_71", + "MorganFP_72", + "MorganFP_73", + "MorganFP_74", + "MorganFP_75", + "MorganFP_76", + "MorganFP_77", + "MorganFP_78", + "MorganFP_79", + "MorganFP_80", + "MorganFP_81", + "MorganFP_82", + "MorganFP_83", + "MorganFP_84", + "MorganFP_85", + "MorganFP_86", + "MorganFP_87", + "MorganFP_88", + "MorganFP_89", + "MorganFP_90", + "MorganFP_91", + "MorganFP_92", + "MorganFP_93", + "MorganFP_94", + "MorganFP_95", + "MorganFP_96", + "MorganFP_97", + "MorganFP_98", + "MorganFP_99", + "MorganFP_100", + "MorganFP_101", + "MorganFP_102", + "MorganFP_103", + "MorganFP_104", + "MorganFP_105", + "MorganFP_106", + "MorganFP_107", + "MorganFP_108", + "MorganFP_109", + "MorganFP_110", + "MorganFP_111", + "MorganFP_112", + "MorganFP_113", + "MorganFP_114", + "MorganFP_115", + "MorganFP_116", + "MorganFP_117", + "MorganFP_118", + "MorganFP_119", + "MorganFP_120", + "MorganFP_121", + "MorganFP_122", + "MorganFP_123", + "MorganFP_124", + "MorganFP_125", + "MorganFP_126", + "MorganFP_127", + "MorganFP_128", + "MorganFP_129", + "MorganFP_130", + "MorganFP_131", + "MorganFP_132", + "MorganFP_133", + "MorganFP_134", + "MorganFP_135", + "MorganFP_136", + "MorganFP_137", + "MorganFP_138", + "MorganFP_139", + "MorganFP_140", + "MorganFP_141", + "MorganFP_142", + "MorganFP_143", + "MorganFP_144", + "MorganFP_145", + "MorganFP_146", + "MorganFP_147", + "MorganFP_148", + "MorganFP_149", + "MorganFP_150", + "MorganFP_151", + "MorganFP_152", + "MorganFP_153", + "MorganFP_154", + "MorganFP_155", + "MorganFP_156", + "MorganFP_157", + "MorganFP_158", + "MorganFP_159", + "MorganFP_160", + "MorganFP_161", + "MorganFP_162", + "MorganFP_163", + "MorganFP_164", + "MorganFP_165", + "MorganFP_166", + "MorganFP_167", + "MorganFP_168", + "MorganFP_169", + "MorganFP_170", + "MorganFP_171", + "MorganFP_172", + "MorganFP_173", + "MorganFP_174", + "MorganFP_175", + "MorganFP_176", + "MorganFP_177", + "MorganFP_178", + "MorganFP_179", + "MorganFP_180", + "MorganFP_181", + "MorganFP_182", + "MorganFP_183", + "MorganFP_184", + "MorganFP_185", + "MorganFP_186", + "MorganFP_187", + "MorganFP_188", + "MorganFP_189", + "MorganFP_190", + "MorganFP_191", + "MorganFP_192", + "MorganFP_193", + "MorganFP_194", + "MorganFP_195", + "MorganFP_196", + "MorganFP_197", + "MorganFP_198", + "MorganFP_199", + "MorganFP_200", + "MorganFP_201", + "MorganFP_202", + "MorganFP_203", + "MorganFP_204", + "MorganFP_205", + "MorganFP_206", + "MorganFP_207", + "MorganFP_208", + "MorganFP_209", + "MorganFP_210", + "MorganFP_211", + "MorganFP_212", + "MorganFP_213", + "MorganFP_214", + "MorganFP_215", + "MorganFP_216", + "MorganFP_217", + "MorganFP_218", + "MorganFP_219", + "MorganFP_220", + "MorganFP_221", + "MorganFP_222", + "MorganFP_223", + "MorganFP_224", + "MorganFP_225", + "MorganFP_226", + "MorganFP_227", + "MorganFP_228", + "MorganFP_229", + "MorganFP_230", + "MorganFP_231", + "MorganFP_232", + "MorganFP_233", + "MorganFP_234", + "MorganFP_235", + "MorganFP_236", + "MorganFP_237", + "MorganFP_238", + "MorganFP_239", + "MorganFP_240", + "MorganFP_241", + "MorganFP_242", + "MorganFP_243", + "MorganFP_244", + "MorganFP_245", + "MorganFP_246", + "MorganFP_247", + "MorganFP_248", + "MorganFP_249", + "MorganFP_250", + "MorganFP_251", + "MorganFP_252", + "MorganFP_253", + "MorganFP_254", + "MorganFP_255" ] } }, { "py/object": "qsprpred.data.descriptors.sets.RDKitDescs", "py/state": { - "_isFP": false, + "idProp": "QSPRID", "_descriptors": [ "AvgIpc", "BCUT2D_CHGHI", @@ -988,8 +983,8 @@ } ] }, - "transformer": null, - "imputer": null + "imputer": null, + "transformer": null } } ], @@ -1024,7 +1019,7 @@ "with_mean": true, "with_std": true, "copy": true, - "_sklearn_version": "1.2.1" + "_sklearn_version": "1.4.0" } }, "feature_fill_value": 0.0, @@ -1033,7 +1028,7 @@ "optimizer": null, "assessors": [ { - "py/object": "qsprpred.models.assessment_methods.CrossValAssessor", + "py/object": "qsprpred.models.assessment.methods.CrossValAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1042,12 +1037,13 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._regression.r2_score" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": "predict" }, "name": "r2_score" }, @@ -1056,7 +1052,7 @@ "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.CrossValAssessor", + "py/object": "qsprpred.models.assessment.methods.CrossValAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1065,23 +1061,22 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": { - "squared": false - }, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { - "py/function": "sklearn.metrics._regression.mean_squared_error" + "py/function": "sklearn.metrics._regression.root_mean_squared_error" }, - "_sign": -1 + "_sign": -1, + "_kwargs": {}, + "_response_method": "predict" }, - "name": "mean_squared_error" + "name": "root_mean_squared_error" }, "splitMultitaskScores": false, "split": null, "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.TestSetAssessor", + "py/object": "qsprpred.models.assessment.methods.TestSetAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1090,12 +1085,13 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._regression.r2_score" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": "predict" }, "name": "r2_score" }, @@ -1103,7 +1099,7 @@ "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.TestSetAssessor", + "py/object": "qsprpred.models.assessment.methods.TestSetAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1112,23 +1108,22 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": { - "squared": false - }, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { - "py/function": "sklearn.metrics._regression.mean_squared_error" + "py/function": "sklearn.metrics._regression.root_mean_squared_error" }, - "_sign": -1 + "_sign": -1, + "_kwargs": {}, + "_response_method": "predict" }, - "name": "mean_squared_error" + "name": "root_mean_squared_error" }, "splitMultitaskScores": false, "round": 5 } ], "randomSeed": 107420369, - "model": "/home/sichom/projects/QSPRpred/testing/test_consistency/data/models/ConsistencyChecksREG_107420369/ConsistencyChecksREG_107420369_meta.json", + "model": "/zfsdata/data/helle/01_MainProjects/03_QSPRpred/Scripts/QSPRpred/testing/test_consistency/data/models/ConsistencyChecksREG_107420369/ConsistencyChecksREG_107420369_meta.json", "ds": null, "results": null } diff --git a/testing/test_consistency/expected/ConsistencyChecksREG_1181241943/ConsistencyChecksREG_1181241943.cv.tsv 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a/testing/test_consistency/expected/ConsistencyChecksREG_1181241943/ConsistencyChecksREG_1181241943.ind.tsv b/testing/test_consistency/expected/ConsistencyChecksREG_1181241943/ConsistencyChecksREG_1181241943.ind.tsv new file mode 100644 index 00000000..22826ade --- /dev/null +++ b/testing/test_consistency/expected/ConsistencyChecksREG_1181241943/ConsistencyChecksREG_1181241943.ind.tsv @@ -0,0 +1,61 @@ +QSPRID pchembl_value_Mean_Label pchembl_value_Mean_Prediction +ConsistencyChecks_168 4.53 6.35171 +ConsistencyChecks_151 7.79 6.27026 +ConsistencyChecks_226 6.77 6.01016 +ConsistencyChecks_101 6.99091 7.42035 +ConsistencyChecks_237 8.31 7.87453 +ConsistencyChecks_214 5.22 6.25584 +ConsistencyChecks_176 7.21 6.28576 +ConsistencyChecks_124 6.93 6.27583 +ConsistencyChecks_260 5.51 6.17996 +ConsistencyChecks_203 6.35 7.81396 +ConsistencyChecks_130 8.7 8.19333 +ConsistencyChecks_238 6.37 6.77684 +ConsistencyChecks_268 5.36 5.73755 +ConsistencyChecks_149 6.25 6.54575 +ConsistencyChecks_199 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b/testing/test_consistency/expected/ConsistencyChecksREG_1181241943/ConsistencyChecksREG_1181241943.json @@ -0,0 +1 @@ +{"unfitted": true, "meta": ["sklearn.cross_decomposition._pls", "PLSRegression"], "params": {"copy": true, "max_iter": 500, "n_components": 2, "scale": true, "tol": 1e-06}, "versions": ["sklearn", "1.4.0"]} \ No newline at end of file diff --git a/testing/test_consistency/expected/ConsistencyChecksREG_1181241943/ConsistencyChecksREG_1181241943_meta.json b/testing/test_consistency/expected/ConsistencyChecksREG_1181241943/ConsistencyChecksREG_1181241943_meta.json new file mode 100644 index 00000000..bfbeebae --- /dev/null +++ b/testing/test_consistency/expected/ConsistencyChecksREG_1181241943/ConsistencyChecksREG_1181241943_meta.json @@ -0,0 +1,1582 @@ +{ + "py/object": "qsprpred.models.scikit_learn.SklearnModel", + "py/state": { + "name": "ConsistencyChecksREG_1181241943", + "baseDir": ".", + "targetProperties": [ + { + "py/object": "qsprpred.tasks.TargetProperty", + 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testing/test_consistency/expected/ConsistencyChecksREG_1181241943/ConsistencyChecksREG_1181241943_replica.json index dc4788fe..043ebfcb 100644 --- a/testing/test_consistency/expected/ConsistencyChecksREG_2746317213/ConsistencyChecksREG_2746317213_replica.json +++ b/testing/test_consistency/expected/ConsistencyChecksREG_1181241943/ConsistencyChecksREG_1181241943_replica.json @@ -10,18 +10,10 @@ }, "descriptors": [ { - "py/object": "qsprpred.data.descriptors.sets.FingerprintSet", + "py/object": "qsprpred.data.descriptors.fingerprints.MorganFP", "py/state": { - "_isFP": true, - "fingerprintType": "MorganFP", - "_args": { - "py/tuple": [] - }, - "_kwargs": { - "radius": 2, - "nBits": 256 - }, - "_keepindices": [ + "idProp": "QSPRID", + "_usedBits": [ 0, 1, 2, @@ -279,270 +271,273 @@ 254, 255 ], + "radius": 2, + "nBits": 256, + "kwargs": {}, "descriptors": [ - "0", - "1", - "2", - "3", - "4", - "5", - "6", - "7", - "8", - "9", - "10", - "11", - "12", - "13", - "14", - "15", - "16", - "17", 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"MorganFP_168", + "MorganFP_169", + "MorganFP_170", + "MorganFP_171", + "MorganFP_172", + "MorganFP_173", + "MorganFP_174", + "MorganFP_175", + "MorganFP_176", + "MorganFP_177", + "MorganFP_178", + "MorganFP_179", + "MorganFP_180", + "MorganFP_181", + "MorganFP_182", + "MorganFP_183", + "MorganFP_184", + "MorganFP_185", + "MorganFP_186", + "MorganFP_187", + "MorganFP_188", + "MorganFP_189", + "MorganFP_190", + "MorganFP_191", + "MorganFP_192", + "MorganFP_193", + "MorganFP_194", + "MorganFP_195", + "MorganFP_196", + "MorganFP_197", + "MorganFP_198", + "MorganFP_199", + "MorganFP_200", + "MorganFP_201", + "MorganFP_202", + "MorganFP_203", + "MorganFP_204", + "MorganFP_205", + "MorganFP_206", + "MorganFP_207", + "MorganFP_208", + "MorganFP_209", + "MorganFP_210", + "MorganFP_211", + "MorganFP_212", + "MorganFP_213", + "MorganFP_214", + "MorganFP_215", + "MorganFP_216", + "MorganFP_217", + "MorganFP_218", + "MorganFP_219", + "MorganFP_220", + "MorganFP_221", + "MorganFP_222", + "MorganFP_223", + "MorganFP_224", + "MorganFP_225", + "MorganFP_226", + "MorganFP_227", + "MorganFP_228", + "MorganFP_229", + "MorganFP_230", + "MorganFP_231", + "MorganFP_232", + "MorganFP_233", + "MorganFP_234", + "MorganFP_235", + "MorganFP_236", + "MorganFP_237", + "MorganFP_238", + "MorganFP_239", + "MorganFP_240", + "MorganFP_241", + "MorganFP_242", + "MorganFP_243", + "MorganFP_244", + "MorganFP_245", + "MorganFP_246", + "MorganFP_247", + "MorganFP_248", + "MorganFP_249", + "MorganFP_250", + "MorganFP_251", + "MorganFP_252", + "MorganFP_253", + "MorganFP_254", + "MorganFP_255" ] } }, { "py/object": "qsprpred.data.descriptors.sets.RDKitDescs", "py/state": { - "_isFP": false, + "idProp": "QSPRID", "_descriptors": [ "AvgIpc", "BCUT2D_CHGHI", @@ -988,8 +983,8 @@ } ] }, - "transformer": null, - "imputer": null + "imputer": null, + "transformer": null } } ], @@ -1024,7 +1019,7 @@ "with_mean": true, "with_std": true, "copy": true, - "_sklearn_version": "1.2.1" + "_sklearn_version": "1.4.0" } }, "feature_fill_value": 0.0, @@ -1033,7 +1028,7 @@ "optimizer": null, "assessors": [ { - "py/object": "qsprpred.models.assessment_methods.CrossValAssessor", + "py/object": "qsprpred.models.assessment.methods.CrossValAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1042,12 +1037,13 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._regression.r2_score" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": "predict" }, "name": "r2_score" }, @@ -1056,7 +1052,7 @@ "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.CrossValAssessor", + "py/object": "qsprpred.models.assessment.methods.CrossValAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1065,23 +1061,22 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": { - "squared": false - }, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { - "py/function": "sklearn.metrics._regression.mean_squared_error" + "py/function": "sklearn.metrics._regression.root_mean_squared_error" }, - "_sign": -1 + "_sign": -1, + "_kwargs": {}, + "_response_method": "predict" }, - "name": "mean_squared_error" + "name": "root_mean_squared_error" }, "splitMultitaskScores": false, "split": null, "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.TestSetAssessor", + "py/object": "qsprpred.models.assessment.methods.TestSetAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1090,12 +1085,13 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._regression.r2_score" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": "predict" }, "name": "r2_score" }, @@ -1103,7 +1099,7 @@ "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.TestSetAssessor", + "py/object": "qsprpred.models.assessment.methods.TestSetAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1112,23 +1108,22 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": { - "squared": false - }, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { - "py/function": "sklearn.metrics._regression.mean_squared_error" + "py/function": "sklearn.metrics._regression.root_mean_squared_error" }, - "_sign": -1 + "_sign": -1, + "_kwargs": {}, + "_response_method": "predict" }, - "name": "mean_squared_error" + "name": "root_mean_squared_error" }, "splitMultitaskScores": false, "round": 5 } ], - "randomSeed": 2746317213, - "model": "/home/sichom/projects/QSPRpred/testing/test_consistency/data/models/ConsistencyChecksREG_2746317213/ConsistencyChecksREG_2746317213_meta.json", + "randomSeed": 1181241943, + "model": "/zfsdata/data/helle/01_MainProjects/03_QSPRpred/Scripts/QSPRpred/testing/test_consistency/data/models/ConsistencyChecksREG_1181241943/ConsistencyChecksREG_1181241943_meta.json", "ds": null, "results": null } diff --git a/testing/test_consistency/expected/ConsistencyChecksREG_2746317213/ConsistencyChecksREG_2746317213.cv.tsv b/testing/test_consistency/expected/ConsistencyChecksREG_2746317213/ConsistencyChecksREG_2746317213.cv.tsv deleted file mode 100644 index 6cced4ec..00000000 --- a/testing/test_consistency/expected/ConsistencyChecksREG_2746317213/ConsistencyChecksREG_2746317213.cv.tsv +++ /dev/null @@ -1,241 +0,0 @@ -QSPRID pchembl_value_Mean_Label pchembl_value_Mean_Prediction Fold -ConsistencyChecks_132 7.24 8.3415 0.0 -ConsistencyChecks_051 5.01 6.022 0.0 -ConsistencyChecks_215 5.01 6.07843 0.0 -ConsistencyChecks_283 8.17 7.9369 0.0 -ConsistencyChecks_251 7.75 7.3549 0.0 -ConsistencyChecks_198 7.65 9.6427 0.0 -ConsistencyChecks_006 7.24 6.03355 0.0 -ConsistencyChecks_296 9.555 7.023 0.0 -ConsistencyChecks_000 5.77 5.91547 0.0 -ConsistencyChecks_279 8.7 6.4899 0.0 -ConsistencyChecks_005 6.96 6.8703 0.0 -ConsistencyChecks_187 4.37 6.9176 0.0 -ConsistencyChecks_153 5.31 6.75053 0.0 -ConsistencyChecks_200 8.19 6.89077 0.0 -ConsistencyChecks_082 5.0 5.0678 0.0 -ConsistencyChecks_024 6.66 6.93832 0.0 -ConsistencyChecks_130 8.7 9.3928 0.0 -ConsistencyChecks_081 8.79 6.8071 0.0 -ConsistencyChecks_063 6.24 7.18237 0.0 -ConsistencyChecks_216 6.76 7.30825 0.0 -ConsistencyChecks_289 9.4 5.67788 0.0 -ConsistencyChecks_246 6.52 5.36852 0.0 -ConsistencyChecks_032 4.2 6.79562 0.0 -ConsistencyChecks_001 6.64 5.4839 0.0 -ConsistencyChecks_112 7.32 6.02687 0.0 -ConsistencyChecks_266 7.54 8.50705 0.0 -ConsistencyChecks_007 6.34 6.2273 0.0 -ConsistencyChecks_097 7.82 7.07005 0.0 -ConsistencyChecks_237 8.31 7.45021 0.0 -ConsistencyChecks_159 6.04 6.62505 0.0 -ConsistencyChecks_143 6.41 6.5994 0.0 -ConsistencyChecks_013 5.82 5.97535 0.0 -ConsistencyChecks_250 6.93 5.74166 0.0 -ConsistencyChecks_292 9.05 6.92852 0.0 -ConsistencyChecks_012 7.24 6.5783 0.0 -ConsistencyChecks_088 5.11 5.7125 0.0 -ConsistencyChecks_269 7.1 7.23511 0.0 -ConsistencyChecks_183 4.89 6.69189 0.0 -ConsistencyChecks_105 5.84 7.25727 0.0 -ConsistencyChecks_070 6.69 7.16809 0.0 -ConsistencyChecks_022 6.16 5.6527 0.0 -ConsistencyChecks_142 6.52 7.26617 0.0 -ConsistencyChecks_188 7.13 6.8903 0.0 -ConsistencyChecks_233 6.69 5.97547 0.0 -ConsistencyChecks_018 9.37 7.367 0.0 -ConsistencyChecks_285 5.27 5.9111 0.0 -ConsistencyChecks_238 6.37 6.65865 0.0 -ConsistencyChecks_116 7.3 7.50949 0.0 -ConsistencyChecks_059 7.58 8.4941 1.0 -ConsistencyChecks_221 5.93 5.84752 1.0 -ConsistencyChecks_020 7.11 7.37375 1.0 -ConsistencyChecks_048 8.32 8.0992 1.0 -ConsistencyChecks_189 6.43 7.64625 1.0 -ConsistencyChecks_277 7.09 6.34875 1.0 -ConsistencyChecks_225 6.97 6.5142 1.0 -ConsistencyChecks_067 6.0 5.98597 1.0 -ConsistencyChecks_084 6.21 6.46687 1.0 -ConsistencyChecks_140 6.0 6.62387 1.0 -ConsistencyChecks_085 6.38 6.38897 1.0 -ConsistencyChecks_133 6.79 6.7178 1.0 -ConsistencyChecks_126 7.37 7.4964 1.0 -ConsistencyChecks_267 6.75 7.769 1.0 -ConsistencyChecks_146 5.18 6.06403 1.0 -ConsistencyChecks_107 5.96 5.41465 1.0 -ConsistencyChecks_228 7.03 6.4693 1.0 -ConsistencyChecks_121 6.11 6.5527 1.0 -ConsistencyChecks_079 4.85 5.0386 1.0 -ConsistencyChecks_236 7.77 7.3268 1.0 -ConsistencyChecks_125 5.65 6.48435 1.0 -ConsistencyChecks_040 7.52 6.7178 1.0 -ConsistencyChecks_196 7.44 7.4641 1.0 -ConsistencyChecks_290 7.27 9.17015 1.0 -ConsistencyChecks_046 9.7 7.07712 1.0 -ConsistencyChecks_165 6.68 6.4489 1.0 -ConsistencyChecks_016 5.92 6.68932 1.0 -ConsistencyChecks_170 7.0 6.57491 1.0 -ConsistencyChecks_176 7.21 7.11525 1.0 -ConsistencyChecks_152 6.67 7.30387 1.0 -ConsistencyChecks_201 7.34 9.16115 1.0 -ConsistencyChecks_260 5.51 7.0916 1.0 -ConsistencyChecks_217 8.52 7.76381 1.0 -ConsistencyChecks_158 5.09 6.2303 1.0 -ConsistencyChecks_113 7.04 6.97353 1.0 -ConsistencyChecks_108 7.17 6.9395 1.0 -ConsistencyChecks_162 7.06 6.78385 1.0 -ConsistencyChecks_033 5.4 6.74662 1.0 -ConsistencyChecks_098 6.47 7.2564 1.0 -ConsistencyChecks_010 6.89 5.51913 1.0 -ConsistencyChecks_114 6.5 6.88931 1.0 -ConsistencyChecks_039 7.12 6.84448 1.0 -ConsistencyChecks_118 8.54 7.0273 1.0 -ConsistencyChecks_254 6.2475 7.05503 1.0 -ConsistencyChecks_259 5.48 6.8984 1.0 -ConsistencyChecks_091 5.16 6.43505 1.0 -ConsistencyChecks_103 4.47 7.5295 1.0 -ConsistencyChecks_174 6.96 5.99152 1.0 -ConsistencyChecks_072 6.23 7.0899 2.0 -ConsistencyChecks_177 7.61 6.788 2.0 -ConsistencyChecks_029 8.92 8.3283 2.0 -ConsistencyChecks_015 7.04 8.0518 2.0 -ConsistencyChecks_178 7.6 7.4688 2.0 -ConsistencyChecks_167 6.66 7.7835 2.0 -ConsistencyChecks_295 8.48 6.2538 2.0 -ConsistencyChecks_203 6.35 7.6033 2.0 -ConsistencyChecks_123 8.13 8.183 2.0 -ConsistencyChecks_211 8.22 7.5173 2.0 -ConsistencyChecks_299 7.6 7.0759 2.0 -ConsistencyChecks_265 6.86 7.23713 2.0 -ConsistencyChecks_186 5.01 6.13202 2.0 -ConsistencyChecks_219 4.62 6.2584 2.0 -ConsistencyChecks_227 7.92 7.3043 2.0 -ConsistencyChecks_173 7.8 7.7288 2.0 -ConsistencyChecks_025 6.46 6.8189 2.0 -ConsistencyChecks_052 6.69 6.2137 2.0 -ConsistencyChecks_089 8.6 8.73867 2.0 -ConsistencyChecks_058 6.77 6.9223 2.0 -ConsistencyChecks_208 6.62 8.3163 2.0 -ConsistencyChecks_041 6.1 6.33564 2.0 -ConsistencyChecks_202 6.33 6.9232 2.0 -ConsistencyChecks_160 5.89 6.2996 2.0 -ConsistencyChecks_111 7.47 7.3601 2.0 -ConsistencyChecks_141 7.07 8.92728 2.0 -ConsistencyChecks_101 6.99091 7.4169 2.0 -ConsistencyChecks_163 6.96 8.5515 2.0 -ConsistencyChecks_166 9.71 7.585 2.0 -ConsistencyChecks_194 7.48 6.6958 2.0 -ConsistencyChecks_030 7.51 6.97715 2.0 -ConsistencyChecks_249 5.94 6.5412 2.0 -ConsistencyChecks_066 6.39667 5.74419 2.0 -ConsistencyChecks_243 5.63 5.88105 2.0 -ConsistencyChecks_014 5.99 5.93137 2.0 -ConsistencyChecks_060 6.46 6.7649 2.0 -ConsistencyChecks_034 7.01 8.3273 2.0 -ConsistencyChecks_239 7.48 7.68125 2.0 -ConsistencyChecks_083 6.0 7.4574 2.0 -ConsistencyChecks_281 8.03 8.3361 2.0 -ConsistencyChecks_139 5.17 5.8333 2.0 -ConsistencyChecks_028 7.38 7.81737 2.0 -ConsistencyChecks_043 7.3 6.64789 2.0 -ConsistencyChecks_137 8.15 7.87696 2.0 -ConsistencyChecks_075 6.06 6.30935 2.0 -ConsistencyChecks_181 5.32 6.4683 2.0 -ConsistencyChecks_138 6.94 6.91628 2.0 -ConsistencyChecks_119 8.35 8.8735 2.0 -ConsistencyChecks_026 4.38 6.30425 3.0 -ConsistencyChecks_256 7.31 6.42975 3.0 -ConsistencyChecks_092 7.35 5.1019 3.0 -ConsistencyChecks_149 6.25 6.3126 3.0 -ConsistencyChecks_220 5.18 5.93947 3.0 -ConsistencyChecks_213 7.28 6.59359 3.0 -ConsistencyChecks_284 7.08 7.4351 3.0 -ConsistencyChecks_214 5.22 5.75775 3.0 -ConsistencyChecks_002 7.88 7.6112 3.0 -ConsistencyChecks_199 6.88 7.6137 3.0 -ConsistencyChecks_242 7.52 7.41192 3.0 -ConsistencyChecks_197 7.66 7.49447 3.0 -ConsistencyChecks_298 6.11 7.05549 3.0 -ConsistencyChecks_003 6.94 7.3019 3.0 -ConsistencyChecks_106 9.0 6.4613 3.0 -ConsistencyChecks_023 6.1 5.41893 3.0 -ConsistencyChecks_102 7.64 7.311 3.0 -ConsistencyChecks_094 6.53 6.6216 3.0 -ConsistencyChecks_090 5.43 6.74642 3.0 -ConsistencyChecks_257 8.24 7.41596 3.0 -ConsistencyChecks_282 7.85 7.11382 3.0 -ConsistencyChecks_205 8.71 8.58922 3.0 -ConsistencyChecks_272 4.99 7.0817 3.0 -ConsistencyChecks_019 7.0 7.077 3.0 -ConsistencyChecks_117 6.42 5.95605 3.0 -ConsistencyChecks_207 9.92 7.61162 3.0 -ConsistencyChecks_263 7.0 6.0786 3.0 -ConsistencyChecks_080 5.61 6.20044 3.0 -ConsistencyChecks_271 5.31 6.57203 3.0 -ConsistencyChecks_175 8.72 7.55906 3.0 -ConsistencyChecks_172 5.8 6.6438 3.0 -ConsistencyChecks_157 6.54 6.9109 3.0 -ConsistencyChecks_230 9.0 7.22301 3.0 -ConsistencyChecks_155 6.43 6.1004 3.0 -ConsistencyChecks_009 7.08 6.2453 3.0 -ConsistencyChecks_276 5.24 5.73737 3.0 -ConsistencyChecks_115 5.17 7.4226 3.0 -ConsistencyChecks_021 5.89 6.9985 3.0 -ConsistencyChecks_065 9.4 9.17006 3.0 -ConsistencyChecks_206 6.26 6.00445 3.0 -ConsistencyChecks_110 6.64 5.20645 3.0 -ConsistencyChecks_077 6.7 6.58555 3.0 -ConsistencyChecks_008 9.0 8.32414 3.0 -ConsistencyChecks_148 5.85 6.7176 3.0 -ConsistencyChecks_280 4.96 5.44782 3.0 -ConsistencyChecks_071 5.95 8.26094 3.0 -ConsistencyChecks_224 6.87 7.0528 3.0 -ConsistencyChecks_164 8.33 7.22581 3.0 -ConsistencyChecks_017 6.57 6.0649 4.0 -ConsistencyChecks_156 5.97 5.8761 4.0 -ConsistencyChecks_223 5.12 6.23707 4.0 -ConsistencyChecks_037 6.6 7.05587 4.0 -ConsistencyChecks_145 8.19 6.8795 4.0 -ConsistencyChecks_128 8.34 7.6919 4.0 -ConsistencyChecks_151 7.79 6.90075 4.0 -ConsistencyChecks_045 7.4 7.8567 4.0 -ConsistencyChecks_136 5.225 5.5718 4.0 -ConsistencyChecks_035 6.745 6.69565 4.0 -ConsistencyChecks_209 7.48 7.1144 4.0 -ConsistencyChecks_190 9.15 9.3482 4.0 -ConsistencyChecks_104 8.03 8.2917 4.0 -ConsistencyChecks_096 7.102 5.728 4.0 -ConsistencyChecks_241 6.59 7.8365 4.0 -ConsistencyChecks_262 6.4 5.3139 4.0 -ConsistencyChecks_261 5.82 7.4217 4.0 -ConsistencyChecks_210 6.4 6.92992 4.0 -ConsistencyChecks_169 7.32 7.483 4.0 -ConsistencyChecks_050 6.13 4.9937 4.0 -ConsistencyChecks_275 5.66 5.5757 4.0 -ConsistencyChecks_191 8.835 5.9385 4.0 -ConsistencyChecks_055 7.07 5.6482 4.0 -ConsistencyChecks_264 8.18 6.0854 4.0 -ConsistencyChecks_212 9.22 8.8977 4.0 -ConsistencyChecks_047 5.76 6.47258 4.0 -ConsistencyChecks_056 5.37 5.6205 4.0 -ConsistencyChecks_231 6.72 6.4369 4.0 -ConsistencyChecks_240 4.75 5.8547 4.0 -ConsistencyChecks_069 6.05 6.3082 4.0 -ConsistencyChecks_226 6.77 6.4418 4.0 -ConsistencyChecks_294 8.54 8.0688 4.0 -ConsistencyChecks_054 9.23 6.878 4.0 -ConsistencyChecks_053 5.46 6.7465 4.0 -ConsistencyChecks_049 9.1 9.3453 4.0 -ConsistencyChecks_124 6.93 5.74757 4.0 -ConsistencyChecks_204 5.375 5.6709 4.0 -ConsistencyChecks_031 7.04 6.5869 4.0 -ConsistencyChecks_253 7.79 6.0553 4.0 -ConsistencyChecks_252 5.7 6.2735 4.0 -ConsistencyChecks_061 6.42 5.7399 4.0 -ConsistencyChecks_147 9.14538 8.3618 4.0 -ConsistencyChecks_131 5.22 5.3434 4.0 -ConsistencyChecks_076 8.52 7.2487 4.0 -ConsistencyChecks_086 6.18 7.0758 4.0 -ConsistencyChecks_287 7.04 7.617 4.0 -ConsistencyChecks_062 6.56 6.4947 4.0 -ConsistencyChecks_100 8.72 9.1189 4.0 diff --git a/testing/test_consistency/expected/ConsistencyChecksREG_2746317213/ConsistencyChecksREG_2746317213.ind.tsv b/testing/test_consistency/expected/ConsistencyChecksREG_2746317213/ConsistencyChecksREG_2746317213.ind.tsv deleted file mode 100644 index 643866d2..00000000 --- a/testing/test_consistency/expected/ConsistencyChecksREG_2746317213/ConsistencyChecksREG_2746317213.ind.tsv +++ /dev/null @@ -1,61 +0,0 @@ -QSPRID pchembl_value_Mean_Label pchembl_value_Mean_Prediction -ConsistencyChecks_222 7.03 6.5149 -ConsistencyChecks_011 7.29 8.63698 -ConsistencyChecks_154 5.54 6.28168 -ConsistencyChecks_291 5.97 6.34525 -ConsistencyChecks_127 7.96 7.5628 -ConsistencyChecks_218 6.47 6.75235 -ConsistencyChecks_255 7.52 6.8596 -ConsistencyChecks_182 5.65 6.27587 -ConsistencyChecks_179 7.0 6.45713 -ConsistencyChecks_109 6.45 6.65339 -ConsistencyChecks_042 6.5 6.25612 -ConsistencyChecks_120 9.345 6.538 -ConsistencyChecks_036 7.88 6.9054 -ConsistencyChecks_095 7.46 7.0696 -ConsistencyChecks_192 5.04 5.74516 -ConsistencyChecks_288 6.58 6.8365 -ConsistencyChecks_134 7.44 7.09615 -ConsistencyChecks_168 4.53 5.91553 -ConsistencyChecks_248 7.4 9.2173 -ConsistencyChecks_286 8.7 8.4496 -ConsistencyChecks_229 6.62 6.7813 -ConsistencyChecks_278 6.46 5.70552 -ConsistencyChecks_004 7.01 7.7379 -ConsistencyChecks_195 7.48 8.6303 -ConsistencyChecks_027 7.775 5.4861 -ConsistencyChecks_150 7.64 5.4503 -ConsistencyChecks_044 4.66667 6.2749 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50da8be7..64b78ed0 100644 --- a/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327.cv.tsv +++ b/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327.cv.tsv @@ -1,241 +1,241 @@ QSPRID pchembl_value_Mean_Label pchembl_value_Mean_Prediction Fold -ConsistencyChecks_057 9.085 8.36157 0.0 -ConsistencyChecks_166 9.71 7.61076 0.0 -ConsistencyChecks_040 7.52 6.87843 0.0 -ConsistencyChecks_097 7.82 6.76942 0.0 -ConsistencyChecks_056 5.37 7.57176 0.0 -ConsistencyChecks_242 7.52 7.38251 0.0 -ConsistencyChecks_181 5.32 6.54936 0.0 -ConsistencyChecks_021 5.89 6.15416 0.0 -ConsistencyChecks_277 7.09 5.94649 0.0 -ConsistencyChecks_117 6.42 6.86681 0.0 -ConsistencyChecks_018 9.37 7.82964 0.0 -ConsistencyChecks_229 6.62 6.73128 0.0 -ConsistencyChecks_265 6.86 6.32126 0.0 -ConsistencyChecks_130 8.7 8.44017 0.0 -ConsistencyChecks_270 6.57 6.25083 0.0 -ConsistencyChecks_296 9.555 8.46516 0.0 -ConsistencyChecks_264 8.18 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4.62 6.0861 3.0 +ConsistencyChecks_150 7.64 6.92205 3.0 +ConsistencyChecks_140 6.0 7.28147 3.0 +ConsistencyChecks_190 9.15 8.34265 3.0 +ConsistencyChecks_004 7.01 8.3503 3.0 +ConsistencyChecks_052 6.69 8.69075 3.0 +ConsistencyChecks_210 6.4 6.5547 3.0 +ConsistencyChecks_271 5.31 7.79755 3.0 +ConsistencyChecks_261 5.82 6.2347 3.0 +ConsistencyChecks_125 5.65 7.0446 3.0 +ConsistencyChecks_175 8.72 8.74955 3.0 +ConsistencyChecks_013 5.82 6.17825 3.0 +ConsistencyChecks_144 7.76 6.6992 3.0 +ConsistencyChecks_137 8.15 8.18563 3.0 +ConsistencyChecks_101 6.99091 6.49212 3.0 +ConsistencyChecks_032 4.2 8.0771 3.0 +ConsistencyChecks_145 8.19 7.5794 3.0 +ConsistencyChecks_108 7.17 7.4103 3.0 +ConsistencyChecks_060 6.46 6.44965 3.0 +ConsistencyChecks_090 5.43 7.0337 3.0 +ConsistencyChecks_133 6.79 6.6786 3.0 +ConsistencyChecks_285 5.27 6.32585 3.0 +ConsistencyChecks_281 8.03 8.2782 3.0 +ConsistencyChecks_079 4.85 5.1473 3.0 +ConsistencyChecks_119 8.35 9.12785 3.0 +ConsistencyChecks_138 6.94 7.2971 3.0 +ConsistencyChecks_272 4.99 8.11205 3.0 +ConsistencyChecks_286 8.7 7.4246 3.0 +ConsistencyChecks_085 6.38 6.3305 3.0 +ConsistencyChecks_266 7.54 8.25997 3.0 +ConsistencyChecks_061 6.42 6.86025 3.0 +ConsistencyChecks_250 6.93 6.13942 3.0 +ConsistencyChecks_034 7.01 6.6499 3.0 +ConsistencyChecks_234 5.86 6.5492 3.0 +ConsistencyChecks_201 7.34 8.116 3.0 +ConsistencyChecks_107 5.96 6.5269 3.0 +ConsistencyChecks_291 5.97 6.8773 3.0 +ConsistencyChecks_069 6.05 6.66275 3.0 +ConsistencyChecks_263 7.0 7.75835 3.0 +ConsistencyChecks_026 4.38 6.5099 3.0 +ConsistencyChecks_076 8.52 7.0073 4.0 +ConsistencyChecks_212 9.22 8.7067 4.0 +ConsistencyChecks_185 8.89 8.8054 4.0 +ConsistencyChecks_199 6.88 6.8993 4.0 +ConsistencyChecks_290 7.27 9.40615 4.0 +ConsistencyChecks_255 7.52 7.1154 4.0 +ConsistencyChecks_025 6.46 6.6786 4.0 +ConsistencyChecks_257 8.24 6.78135 4.0 +ConsistencyChecks_030 7.51 6.95945 4.0 +ConsistencyChecks_173 7.8 6.8212 4.0 +ConsistencyChecks_098 6.47 7.675 4.0 +ConsistencyChecks_112 7.32 5.90995 4.0 +ConsistencyChecks_251 7.75 6.5816 4.0 +ConsistencyChecks_022 6.16 5.5006 4.0 +ConsistencyChecks_248 7.4 9.0892 4.0 +ConsistencyChecks_080 5.61 5.3181 4.0 +ConsistencyChecks_104 8.03 8.1228 4.0 +ConsistencyChecks_221 5.93 6.4058 4.0 +ConsistencyChecks_136 5.225 5.40135 4.0 +ConsistencyChecks_121 6.11 5.3973 4.0 +ConsistencyChecks_247 6.92 4.37 4.0 +ConsistencyChecks_041 6.1 5.64965 4.0 +ConsistencyChecks_068 7.96 9.10505 4.0 +ConsistencyChecks_203 6.35 7.38495 4.0 +ConsistencyChecks_002 7.88 6.72698 4.0 +ConsistencyChecks_198 7.65 9.4776 4.0 +ConsistencyChecks_202 6.33 6.8893 4.0 +ConsistencyChecks_007 6.34 6.035 4.0 +ConsistencyChecks_019 7.0 7.1944 4.0 +ConsistencyChecks_037 6.6 6.6607 4.0 +ConsistencyChecks_048 8.32 8.0858 4.0 +ConsistencyChecks_081 8.79 6.3773 4.0 +ConsistencyChecks_236 7.77 7.1835 4.0 +ConsistencyChecks_223 5.12 5.99215 4.0 +ConsistencyChecks_000 5.77 6.39479 4.0 +ConsistencyChecks_092 7.35 4.37 4.0 +ConsistencyChecks_196 7.44 8.544 4.0 +ConsistencyChecks_065 9.4 9.12205 4.0 +ConsistencyChecks_047 5.76 7.817 4.0 +ConsistencyChecks_118 8.54 8.7056 4.0 +ConsistencyChecks_017 6.57 7.0531 4.0 +ConsistencyChecks_232 6.22 9.2481 4.0 +ConsistencyChecks_239 7.48 6.4081 4.0 +ConsistencyChecks_240 4.75 5.35626 4.0 +ConsistencyChecks_243 5.63 5.6207 4.0 +ConsistencyChecks_127 7.96 6.4496 4.0 +ConsistencyChecks_054 9.23 5.7668 4.0 +ConsistencyChecks_161 7.82 7.1689 4.0 diff --git a/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327.ind.tsv b/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327.ind.tsv index f58c5259..77ecd8d6 100644 --- a/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327.ind.tsv +++ b/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327.ind.tsv @@ -1,61 +1,61 @@ QSPRID pchembl_value_Mean_Label pchembl_value_Mean_Prediction -ConsistencyChecks_249 5.94 6.44725 -ConsistencyChecks_238 6.37 6.74216 -ConsistencyChecks_197 7.66 6.59327 -ConsistencyChecks_036 7.88 6.59651 -ConsistencyChecks_177 7.61 6.056 -ConsistencyChecks_254 6.2475 6.69754 -ConsistencyChecks_226 6.77 5.86827 -ConsistencyChecks_155 6.43 7.02132 -ConsistencyChecks_211 8.22 7.12314 -ConsistencyChecks_012 7.24 7.01073 -ConsistencyChecks_192 5.04 6.21819 -ConsistencyChecks_156 5.97 5.35271 -ConsistencyChecks_038 6.98 7.54889 -ConsistencyChecks_064 6.3 6.3207 -ConsistencyChecks_070 6.69 6.56501 -ConsistencyChecks_077 6.7 6.15736 -ConsistencyChecks_001 6.64 6.85571 -ConsistencyChecks_062 6.56 6.72293 -ConsistencyChecks_228 7.03 8.85968 -ConsistencyChecks_009 7.08 6.59844 -ConsistencyChecks_100 8.72 8.49998 -ConsistencyChecks_233 6.69 7.28546 -ConsistencyChecks_072 6.23 6.80491 -ConsistencyChecks_116 7.3 7.39091 -ConsistencyChecks_105 5.84 7.49641 -ConsistencyChecks_160 5.89 5.50213 -ConsistencyChecks_042 6.5 6.83326 -ConsistencyChecks_044 4.66667 6.37867 -ConsistencyChecks_169 7.32 6.83755 -ConsistencyChecks_162 7.06 6.09169 -ConsistencyChecks_227 7.92 7.85022 -ConsistencyChecks_115 5.17 7.19281 -ConsistencyChecks_071 5.95 7.33436 -ConsistencyChecks_235 4.95 6.33097 -ConsistencyChecks_067 6.0 6.77751 -ConsistencyChecks_087 5.57 7.61597 -ConsistencyChecks_294 8.54 7.4695 -ConsistencyChecks_276 5.24 5.37173 -ConsistencyChecks_154 5.54 6.01098 -ConsistencyChecks_207 9.92 7.40954 -ConsistencyChecks_225 6.97 7.42665 -ConsistencyChecks_103 4.47 6.88775 -ConsistencyChecks_259 5.48 6.99571 -ConsistencyChecks_209 7.48 7.20783 -ConsistencyChecks_180 6.08 6.87077 -ConsistencyChecks_074 7.07 7.8056 -ConsistencyChecks_066 6.39667 6.02305 -ConsistencyChecks_083 6.0 6.85906 -ConsistencyChecks_170 7.0 7.73509 -ConsistencyChecks_084 6.21 6.65129 -ConsistencyChecks_051 5.01 7.73814 -ConsistencyChecks_123 8.13 7.48334 -ConsistencyChecks_216 6.76 6.06756 -ConsistencyChecks_033 5.4 7.23499 -ConsistencyChecks_231 6.72 6.3501 -ConsistencyChecks_256 7.31 6.74457 -ConsistencyChecks_284 7.08 7.61294 -ConsistencyChecks_091 5.16 6.36689 -ConsistencyChecks_113 7.04 7.07436 -ConsistencyChecks_008 9.0 8.5723 +ConsistencyChecks_249 5.94 6.495 +ConsistencyChecks_238 6.37 7.9178 +ConsistencyChecks_197 7.66 6.8914 +ConsistencyChecks_036 7.88 6.64225 +ConsistencyChecks_177 7.61 6.98205 +ConsistencyChecks_254 6.2475 6.4355 +ConsistencyChecks_226 6.77 6.2445 +ConsistencyChecks_155 6.43 7.4348 +ConsistencyChecks_211 8.22 7.9628 +ConsistencyChecks_012 7.24 7.6004 +ConsistencyChecks_192 5.04 6.4103 +ConsistencyChecks_156 5.97 6.51395 +ConsistencyChecks_038 6.98 6.4679 +ConsistencyChecks_064 6.3 4.9071 +ConsistencyChecks_070 6.69 7.67995 +ConsistencyChecks_077 6.7 6.4253 +ConsistencyChecks_001 6.64 7.0799 +ConsistencyChecks_062 6.56 7.0275 +ConsistencyChecks_228 7.03 8.9523 +ConsistencyChecks_009 7.08 6.62985 +ConsistencyChecks_100 8.72 8.86395 +ConsistencyChecks_233 6.69 6.40436 +ConsistencyChecks_072 6.23 7.59326 +ConsistencyChecks_116 7.3 7.1548 +ConsistencyChecks_105 5.84 6.99039 +ConsistencyChecks_160 5.89 5.3699 +ConsistencyChecks_042 6.5 6.7877 +ConsistencyChecks_044 4.66667 5.7019 +ConsistencyChecks_169 7.32 7.1465 +ConsistencyChecks_162 7.06 6.7799 +ConsistencyChecks_227 7.92 6.6962 +ConsistencyChecks_115 5.17 6.6611 +ConsistencyChecks_071 5.95 8.05466 +ConsistencyChecks_235 4.95 5.0998 +ConsistencyChecks_067 6.0 7.2805 +ConsistencyChecks_087 5.57 5.3186 +ConsistencyChecks_294 8.54 7.81805 +ConsistencyChecks_276 5.24 6.8947 +ConsistencyChecks_154 5.54 7.3506 +ConsistencyChecks_207 9.92 8.75727 +ConsistencyChecks_225 6.97 8.39898 +ConsistencyChecks_103 4.47 6.72115 +ConsistencyChecks_259 5.48 7.36575 +ConsistencyChecks_209 7.48 7.6634 +ConsistencyChecks_180 6.08 6.89 +ConsistencyChecks_074 7.07 8.2022 +ConsistencyChecks_066 6.39667 5.38595 +ConsistencyChecks_083 6.0 6.5811 +ConsistencyChecks_170 7.0 7.6537 +ConsistencyChecks_084 6.21 6.87313 +ConsistencyChecks_051 5.01 7.45436 +ConsistencyChecks_123 8.13 7.96815 +ConsistencyChecks_216 6.76 7.3925 +ConsistencyChecks_033 5.4 6.68122 +ConsistencyChecks_231 6.72 6.808 +ConsistencyChecks_256 7.31 8.15952 +ConsistencyChecks_284 7.08 7.1141 +ConsistencyChecks_091 5.16 5.724 +ConsistencyChecks_113 7.04 6.6884 +ConsistencyChecks_008 9.0 8.431 diff --git a/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327.json b/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327.json index bde9faaf..706c091a 100644 --- a/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327.json +++ b/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327.json @@ -1 +1 @@ -{"unfitted": true, "meta": ["xgboost.sklearn", "XGBRegressor"], "params": {"objective": "reg:squarederror", "base_score": null, "booster": null, "callbacks": null, "colsample_bylevel": null, "colsample_bynode": null, "colsample_bytree": null, "device": null, "early_stopping_rounds": null, "enable_categorical": false, "eval_metric": null, "feature_types": null, "gamma": null, "grow_policy": null, "importance_type": null, "interaction_constraints": null, "learning_rate": null, "max_bin": null, "max_cat_threshold": null, "max_cat_to_onehot": null, "max_delta_step": null, "max_depth": null, "max_leaves": null, "min_child_weight": null, "missing": NaN, "monotone_constraints": null, "multi_strategy": null, "n_estimators": null, "n_jobs": null, "num_parallel_tree": null, "random_state": null, "reg_alpha": null, "reg_lambda": null, "sampling_method": null, "scale_pos_weight": null, "subsample": null, "tree_method": null, "validate_parameters": null, "verbosity": null, "seed": 478163327}, "versions": ["xgboost", "2.0.1"]} \ No newline at end of file +{"unfitted": true, "meta": ["sklearn.ensemble._forest", "ExtraTreesRegressor"], "params": {"bootstrap": false, "ccp_alpha": 0.0, "criterion": "squared_error", "max_depth": null, "max_features": 1.0, "max_leaf_nodes": null, "max_samples": null, "min_impurity_decrease": 0.0, "min_samples_leaf": 1, "min_samples_split": 2, "min_weight_fraction_leaf": 0.0, "monotonic_cst": null, "n_estimators": 100, "n_jobs": null, "oob_score": false, "random_state": 478163327, "verbose": 0, "warm_start": false}, "versions": ["sklearn", "1.4.0"]} \ No newline at end of file diff --git a/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327_meta.json b/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327_meta.json index 1d372d20..8872eb18 100644 --- a/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327_meta.json +++ b/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327_meta.json @@ -20,540 +20,527 @@ } ] }, - "transformer": null, - "imputer": null + "imputer": null, + "transformer": null } } ], "nTargets": 1, "featureCalculators": [ { - "py/object": "qsprpred.data.descriptors.calculators.MoleculeDescriptorsCalculator", + "py/object": "qsprpred.data.descriptors.fingerprints.MorganFP", "py/state": { - "descSets": [ - { - "py/object": "qsprpred.data.descriptors.sets.FingerprintSet", - "py/state": { - "_isFP": true, - "fingerprintType": "MorganFP", - "_args": { - "py/tuple": [] - }, - "_kwargs": { - "radius": 2, - "nBits": 256 - }, - "_keepindices": [ - 0, - 1, - 2, - 3, - 4, - 5, - 7, - 8, - 9, - 11, - 12, - 13, - 14, - 15, - 16, - 17, - 18, - 20, - 21, - 22, - 23, - 24, - 25, - 26, - 27, - 28, - 29, - 30, - 31, - 32, - 33, - 34, - 35, - 36, - 37, - 38, - 39, - 40, - 41, - 42, - 43, - 44, - 45, - 46, - 47, - 48, - 50, - 51, - 52, - 53, - 54, - 55, - 56, - 57, - 58, - 59, - 60, - 61, - 62, - 63, - 65, - 66, - 67, - 68, - 69, - 71, - 72, - 73, - 74, - 75, - 77, - 79, - 80, - 82, - 83, - 84, - 85, - 86, - 87, - 88, - 89, - 90, - 91, - 92, - 93, - 94, - 95, - 96, - 99, - 101, - 102, - 103, - 104, 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"Descriptor_FingerprintSet_MorganFP_105", - "Descriptor_FingerprintSet_MorganFP_106", - "Descriptor_FingerprintSet_MorganFP_108", - "Descriptor_FingerprintSet_MorganFP_109", - "Descriptor_FingerprintSet_MorganFP_110", - "Descriptor_FingerprintSet_MorganFP_111", - "Descriptor_FingerprintSet_MorganFP_112", - "Descriptor_FingerprintSet_MorganFP_113", - "Descriptor_FingerprintSet_MorganFP_114", - "Descriptor_FingerprintSet_MorganFP_115", - "Descriptor_FingerprintSet_MorganFP_117", - "Descriptor_FingerprintSet_MorganFP_118", - "Descriptor_FingerprintSet_MorganFP_119", - "Descriptor_FingerprintSet_MorganFP_120", - "Descriptor_FingerprintSet_MorganFP_121", - "Descriptor_FingerprintSet_MorganFP_122", - "Descriptor_FingerprintSet_MorganFP_123", - "Descriptor_FingerprintSet_MorganFP_124", - "Descriptor_FingerprintSet_MorganFP_125", - "Descriptor_FingerprintSet_MorganFP_126", - "Descriptor_FingerprintSet_MorganFP_127", - "Descriptor_FingerprintSet_MorganFP_128", - "Descriptor_FingerprintSet_MorganFP_129", - "Descriptor_FingerprintSet_MorganFP_131", - "Descriptor_FingerprintSet_MorganFP_132", - "Descriptor_FingerprintSet_MorganFP_133", - "Descriptor_FingerprintSet_MorganFP_134", - "Descriptor_FingerprintSet_MorganFP_135", - "Descriptor_FingerprintSet_MorganFP_136", - "Descriptor_FingerprintSet_MorganFP_137", - "Descriptor_FingerprintSet_MorganFP_138", - "Descriptor_FingerprintSet_MorganFP_139", - "Descriptor_FingerprintSet_MorganFP_140", - "Descriptor_FingerprintSet_MorganFP_141", - "Descriptor_FingerprintSet_MorganFP_142", - "Descriptor_FingerprintSet_MorganFP_144", - "Descriptor_FingerprintSet_MorganFP_145", - "Descriptor_FingerprintSet_MorganFP_146", - "Descriptor_FingerprintSet_MorganFP_147", - "Descriptor_FingerprintSet_MorganFP_148", - "Descriptor_FingerprintSet_MorganFP_149", - "Descriptor_FingerprintSet_MorganFP_150", - "Descriptor_FingerprintSet_MorganFP_151", - "Descriptor_FingerprintSet_MorganFP_152", - "Descriptor_FingerprintSet_MorganFP_153", - "Descriptor_FingerprintSet_MorganFP_154", - "Descriptor_FingerprintSet_MorganFP_155", - "Descriptor_FingerprintSet_MorganFP_156", - "Descriptor_FingerprintSet_MorganFP_157", - "Descriptor_FingerprintSet_MorganFP_158", - "Descriptor_FingerprintSet_MorganFP_160", - "Descriptor_FingerprintSet_MorganFP_161", - "Descriptor_FingerprintSet_MorganFP_162", - "Descriptor_FingerprintSet_MorganFP_163", - "Descriptor_FingerprintSet_MorganFP_164", - "Descriptor_FingerprintSet_MorganFP_165", - "Descriptor_FingerprintSet_MorganFP_166", - "Descriptor_FingerprintSet_MorganFP_167", - "Descriptor_FingerprintSet_MorganFP_168", - "Descriptor_FingerprintSet_MorganFP_169", - "Descriptor_FingerprintSet_MorganFP_170", - "Descriptor_FingerprintSet_MorganFP_172", - "Descriptor_FingerprintSet_MorganFP_173", - "Descriptor_FingerprintSet_MorganFP_174", - "Descriptor_FingerprintSet_MorganFP_175", - "Descriptor_FingerprintSet_MorganFP_177", - "Descriptor_FingerprintSet_MorganFP_178", - "Descriptor_FingerprintSet_MorganFP_179", - "Descriptor_FingerprintSet_MorganFP_182", - "Descriptor_FingerprintSet_MorganFP_183", - "Descriptor_FingerprintSet_MorganFP_184", - "Descriptor_FingerprintSet_MorganFP_185", - "Descriptor_FingerprintSet_MorganFP_186", - "Descriptor_FingerprintSet_MorganFP_187", - "Descriptor_FingerprintSet_MorganFP_188", - "Descriptor_FingerprintSet_MorganFP_189", - "Descriptor_FingerprintSet_MorganFP_191", - "Descriptor_FingerprintSet_MorganFP_192", - "Descriptor_FingerprintSet_MorganFP_193", - "Descriptor_FingerprintSet_MorganFP_194", - "Descriptor_FingerprintSet_MorganFP_195", - "Descriptor_FingerprintSet_MorganFP_196", - "Descriptor_FingerprintSet_MorganFP_197", - "Descriptor_FingerprintSet_MorganFP_198", - "Descriptor_FingerprintSet_MorganFP_199", - "Descriptor_FingerprintSet_MorganFP_200", - "Descriptor_FingerprintSet_MorganFP_201", - "Descriptor_FingerprintSet_MorganFP_202", - "Descriptor_FingerprintSet_MorganFP_203", - "Descriptor_FingerprintSet_MorganFP_204", - "Descriptor_FingerprintSet_MorganFP_205", - "Descriptor_FingerprintSet_MorganFP_206", - "Descriptor_FingerprintSet_MorganFP_207", - "Descriptor_FingerprintSet_MorganFP_208", - "Descriptor_FingerprintSet_MorganFP_209", - "Descriptor_FingerprintSet_MorganFP_210", - "Descriptor_FingerprintSet_MorganFP_211", - "Descriptor_FingerprintSet_MorganFP_212", - "Descriptor_FingerprintSet_MorganFP_213", - "Descriptor_FingerprintSet_MorganFP_214", - "Descriptor_FingerprintSet_MorganFP_215", - "Descriptor_FingerprintSet_MorganFP_216", - "Descriptor_FingerprintSet_MorganFP_217", - "Descriptor_FingerprintSet_MorganFP_218", - "Descriptor_FingerprintSet_MorganFP_219", - "Descriptor_FingerprintSet_MorganFP_221", - "Descriptor_FingerprintSet_MorganFP_226", - "Descriptor_FingerprintSet_MorganFP_228", - "Descriptor_FingerprintSet_MorganFP_229", - "Descriptor_FingerprintSet_MorganFP_230", - "Descriptor_FingerprintSet_MorganFP_231", - "Descriptor_FingerprintSet_MorganFP_232", - "Descriptor_FingerprintSet_MorganFP_233", - "Descriptor_FingerprintSet_MorganFP_234", - "Descriptor_FingerprintSet_MorganFP_235", - "Descriptor_FingerprintSet_MorganFP_237", - "Descriptor_FingerprintSet_MorganFP_239", - "Descriptor_FingerprintSet_MorganFP_241", - "Descriptor_FingerprintSet_MorganFP_242", - "Descriptor_FingerprintSet_MorganFP_243", - "Descriptor_FingerprintSet_MorganFP_244", - "Descriptor_FingerprintSet_MorganFP_245", - "Descriptor_FingerprintSet_MorganFP_246", - "Descriptor_FingerprintSet_MorganFP_247", - "Descriptor_FingerprintSet_MorganFP_248", - "Descriptor_FingerprintSet_MorganFP_249", - "Descriptor_FingerprintSet_MorganFP_250", - "Descriptor_FingerprintSet_MorganFP_251", - "Descriptor_FingerprintSet_MorganFP_252", - "Descriptor_FingerprintSet_MorganFP_254", - "Descriptor_FingerprintSet_MorganFP_255", - "Descriptor_RDkit_BCUT2D_CHGLO", - "Descriptor_RDkit_EState_VSA1", - "Descriptor_RDkit_EState_VSA7", - "Descriptor_RDkit_FractionCSP3", - "Descriptor_RDkit_MaxAbsEStateIndex", - "Descriptor_RDkit_MaxEStateIndex", - "Descriptor_RDkit_MinPartialCharge", - "Descriptor_RDkit_NumSaturatedHeterocycles", - "Descriptor_RDkit_PEOE_VSA10", - "Descriptor_RDkit_PEOE_VSA11", - "Descriptor_RDkit_PEOE_VSA4", - "Descriptor_RDkit_SlogP_VSA12", - "Descriptor_RDkit_SlogP_VSA4", - "Descriptor_RDkit_fr_ArN", - "Descriptor_RDkit_fr_NH2", - "Descriptor_RDkit_fr_Ndealkylation1", - "Descriptor_RDkit_fr_aryl_methyl", - "Descriptor_RDkit_fr_furan", - "Descriptor_RDkit_fr_imidazole", - "Descriptor_RDkit_fr_piperzine", - "Descriptor_RDkit_fr_thiazole", - "Descriptor_RDkit_fr_thiophene" + "MorganFP_0", + "MorganFP_1", + "MorganFP_2", + "MorganFP_3", + "MorganFP_4", + "MorganFP_5", + "MorganFP_7", + "MorganFP_8", + "MorganFP_9", + "MorganFP_11", + "MorganFP_12", + "MorganFP_13", + "MorganFP_14", + "MorganFP_15", + "MorganFP_16", + "MorganFP_17", + "MorganFP_18", + "MorganFP_20", + "MorganFP_21", + "MorganFP_22", + "MorganFP_23", + "MorganFP_24", + "MorganFP_25", + "MorganFP_26", + "MorganFP_27", + "MorganFP_28", + "MorganFP_29", + "MorganFP_30", + "MorganFP_31", + "MorganFP_32", + "MorganFP_33", + "MorganFP_34", + "MorganFP_35", + "MorganFP_36", + "MorganFP_37", + "MorganFP_38", + "MorganFP_39", + "MorganFP_40", + "MorganFP_41", + "MorganFP_42", + "MorganFP_43", + "MorganFP_44", + "MorganFP_45", + "MorganFP_46", + "MorganFP_47", + "MorganFP_48", + "MorganFP_50", + "MorganFP_51", + "MorganFP_52", + "MorganFP_53", + "MorganFP_54", + "MorganFP_55", + "MorganFP_56", + "MorganFP_57", + "MorganFP_58", + "MorganFP_59", + "MorganFP_60", + "MorganFP_61", + "MorganFP_62", + "MorganFP_63", + "MorganFP_65", + "MorganFP_66", + "MorganFP_67", + "MorganFP_68", + "MorganFP_69", + "MorganFP_71", + "MorganFP_72", + "MorganFP_73", + "MorganFP_74", + "MorganFP_75", + "MorganFP_77", + "MorganFP_79", + "MorganFP_80", + "MorganFP_82", + "MorganFP_83", + "MorganFP_84", + "MorganFP_85", + "MorganFP_86", + "MorganFP_87", + "MorganFP_88", + "MorganFP_89", + "MorganFP_90", + "MorganFP_91", + "MorganFP_92", + "MorganFP_93", + "MorganFP_94", + "MorganFP_95", + "MorganFP_96", + "MorganFP_99", + "MorganFP_101", + "MorganFP_102", + "MorganFP_103", + "MorganFP_104", + "MorganFP_105", + "MorganFP_106", + "MorganFP_108", + "MorganFP_109", + "MorganFP_110", + "MorganFP_111", + "MorganFP_112", + "MorganFP_113", + "MorganFP_114", + "MorganFP_115", + "MorganFP_117", + "MorganFP_118", + "MorganFP_119", + "MorganFP_120", + "MorganFP_121", + "MorganFP_122", + "MorganFP_123", + "MorganFP_124", + "MorganFP_125", + "MorganFP_126", + "MorganFP_127", + "MorganFP_128", + "MorganFP_129", + "MorganFP_131", + "MorganFP_132", + "MorganFP_133", + "MorganFP_134", + "MorganFP_135", + "MorganFP_136", + "MorganFP_137", + "MorganFP_138", + "MorganFP_139", + "MorganFP_140", + "MorganFP_141", + "MorganFP_142", + "MorganFP_144", + "MorganFP_145", + "MorganFP_146", + "MorganFP_147", + "MorganFP_148", + "MorganFP_149", + "MorganFP_150", + "MorganFP_151", + "MorganFP_152", + "MorganFP_153", + "MorganFP_154", + "MorganFP_155", + "MorganFP_156", + "MorganFP_157", + "MorganFP_158", + "MorganFP_160", + "MorganFP_161", + "MorganFP_162", + "MorganFP_163", + "MorganFP_164", + "MorganFP_165", + "MorganFP_166", + "MorganFP_167", + "MorganFP_168", + "MorganFP_169", + "MorganFP_170", + "MorganFP_172", + "MorganFP_173", + "MorganFP_174", + "MorganFP_175", + "MorganFP_177", + "MorganFP_178", + "MorganFP_179", + "MorganFP_182", + "MorganFP_183", + "MorganFP_184", + "MorganFP_185", + "MorganFP_186", + "MorganFP_187", + "MorganFP_188", + "MorganFP_189", + "MorganFP_191", + "MorganFP_192", + "MorganFP_193", + "MorganFP_194", + "MorganFP_195", + "MorganFP_196", + "MorganFP_197", + "MorganFP_198", + "MorganFP_199", + "MorganFP_200", + "MorganFP_201", + "MorganFP_202", + "MorganFP_203", + "MorganFP_204", + "MorganFP_205", + "MorganFP_206", + "MorganFP_207", + "MorganFP_208", + "MorganFP_209", + "MorganFP_210", + "MorganFP_211", + "MorganFP_212", + "MorganFP_213", + "MorganFP_214", + "MorganFP_215", + "MorganFP_216", + "MorganFP_217", + "MorganFP_218", + "MorganFP_219", + "MorganFP_221", + "MorganFP_226", + "MorganFP_228", + "MorganFP_229", + "MorganFP_230", + "MorganFP_231", + "MorganFP_232", + "MorganFP_233", + "MorganFP_234", + "MorganFP_235", + "MorganFP_237", + "MorganFP_239", + "MorganFP_241", + "MorganFP_242", + "MorganFP_243", + "MorganFP_244", + "MorganFP_245", + "MorganFP_246", + "MorganFP_247", + "MorganFP_248", + "MorganFP_249", + "MorganFP_250", + "MorganFP_251", + "MorganFP_252", + "MorganFP_254", + "MorganFP_255", + "BCUT2D_CHGLO", + "EState_VSA1", + "EState_VSA7", + "FractionCSP3", + "MaxAbsEStateIndex", + "MaxEStateIndex", + "MinPartialCharge", + "NumSaturatedHeterocycles", + "PEOE_VSA10", + "PEOE_VSA11", + "PEOE_VSA4", + "SlogP_VSA12", + "SlogP_VSA4", + "fr_ArN", + "fr_NH2", + "fr_Ndealkylation1", + "fr_aryl_methyl", + "fr_furan", + "fr_imidazole", + "fr_piperzine", + "fr_thiazole", + "fr_thiophene" ] ] }, "versions": { "py/tuple": [ "sklearn", - "1.2.1" + "1.4.0" ] } } @@ -1576,9 +1563,9 @@ }, "earlyStopping": null, "parameters": { - "seed": 478163327 + "random_state": 478163327 }, - "alg": "xgboost.sklearn.XGBRegressor", + "alg": "sklearn.ensemble._forest.ExtraTreesRegressor", "randomState": 478163327, "estimator": "./ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327.json" } diff --git a/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327_replica.json b/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327_replica.json index 1e5b54ec..7c9b06f5 100644 --- a/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327_replica.json +++ b/testing/test_consistency/expected/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327_replica.json @@ -10,18 +10,10 @@ }, "descriptors": [ { - "py/object": "qsprpred.data.descriptors.sets.FingerprintSet", + "py/object": "qsprpred.data.descriptors.fingerprints.MorganFP", "py/state": { - "_isFP": true, - "fingerprintType": "MorganFP", - "_args": { - "py/tuple": [] - }, - "_kwargs": { - "radius": 2, - "nBits": 256 - }, - "_keepindices": [ + "idProp": "QSPRID", + "_usedBits": [ 0, 1, 2, @@ -279,270 +271,273 @@ 254, 255 ], + "radius": 2, + "nBits": 256, + "kwargs": {}, "descriptors": [ - "0", - "1", - "2", - "3", - "4", - "5", - "6", - "7", - "8", - "9", - "10", - "11", - "12", - "13", - "14", - "15", - "16", - "17", - "18", - "19", - "20", - "21", - "22", - "23", - "24", - "25", - "26", - "27", - "28", - "29", - "30", - "31", - "32", - "33", - "34", - "35", - "36", - "37", - "38", - "39", - "40", - "41", - "42", - "43", - "44", - "45", - "46", - "47", - "48", - "49", - "50", - "51", - "52", - "53", - "54", - "55", - "56", - "57", - "58", - "59", - "60", - "61", - "62", - "63", - "64", - "65", - "66", - "67", - "68", - "69", - "70", - "71", - "72", - "73", - "74", - "75", - "76", - "77", - "78", - "79", - "80", - "81", - "82", - "83", - "84", - "85", - "86", - "87", - "88", - "89", - "90", - "91", - "92", - "93", - "94", - "95", - "96", - "97", - "98", - "99", - "100", - "101", - "102", - "103", - "104", - "105", - "106", - "107", - "108", - "109", - "110", - "111", - "112", - "113", - "114", - "115", - "116", - "117", - "118", - "119", - "120", - "121", - "122", - "123", - "124", - "125", - "126", - "127", - "128", - "129", - "130", - "131", - "132", - "133", - "134", - "135", - "136", - "137", - "138", - "139", - "140", - "141", - "142", - "143", - "144", - "145", - "146", - "147", - "148", - "149", - "150", - "151", - "152", - "153", - "154", - "155", - "156", - "157", - "158", - "159", - "160", - "161", - "162", - "163", - "164", - "165", - "166", - "167", - "168", - "169", - "170", - "171", - "172", - "173", - "174", - "175", - "176", - "177", - "178", - "179", - "180", - "181", - "182", - "183", - "184", - "185", - "186", - "187", - "188", - "189", - "190", - "191", - "192", - "193", - "194", - "195", - "196", - "197", - "198", - "199", - "200", - "201", - "202", - "203", - "204", - "205", - "206", - "207", - "208", - "209", - "210", - "211", - "212", - "213", - "214", - "215", - "216", - "217", - "218", - "219", - "220", - "221", - "222", - "223", - "224", - "225", - "226", - "227", - "228", - "229", - "230", - "231", - "232", - "233", - "234", - "235", - "236", - "237", - "238", - "239", - "240", - "241", - "242", - "243", - "244", - "245", - "246", - "247", - "248", - "249", - "250", - "251", - "252", - "253", - "254", - "255" + "MorganFP_0", + "MorganFP_1", + "MorganFP_2", + "MorganFP_3", + "MorganFP_4", + "MorganFP_5", + "MorganFP_6", + "MorganFP_7", + "MorganFP_8", + "MorganFP_9", + "MorganFP_10", + "MorganFP_11", + "MorganFP_12", + "MorganFP_13", + "MorganFP_14", + "MorganFP_15", + "MorganFP_16", + "MorganFP_17", + "MorganFP_18", + "MorganFP_19", + "MorganFP_20", + "MorganFP_21", + "MorganFP_22", + "MorganFP_23", + "MorganFP_24", + "MorganFP_25", + "MorganFP_26", + "MorganFP_27", + "MorganFP_28", + "MorganFP_29", + "MorganFP_30", + "MorganFP_31", + "MorganFP_32", + "MorganFP_33", + "MorganFP_34", + "MorganFP_35", + "MorganFP_36", + "MorganFP_37", + "MorganFP_38", + "MorganFP_39", + "MorganFP_40", + "MorganFP_41", + "MorganFP_42", + "MorganFP_43", + "MorganFP_44", + "MorganFP_45", + "MorganFP_46", + "MorganFP_47", + "MorganFP_48", + "MorganFP_49", + "MorganFP_50", + "MorganFP_51", + "MorganFP_52", + "MorganFP_53", + "MorganFP_54", + "MorganFP_55", + "MorganFP_56", + "MorganFP_57", + "MorganFP_58", + "MorganFP_59", + "MorganFP_60", + "MorganFP_61", + "MorganFP_62", + "MorganFP_63", + "MorganFP_64", + "MorganFP_65", + "MorganFP_66", + "MorganFP_67", + "MorganFP_68", + "MorganFP_69", + "MorganFP_70", + "MorganFP_71", + "MorganFP_72", + "MorganFP_73", + "MorganFP_74", + "MorganFP_75", + "MorganFP_76", + "MorganFP_77", + "MorganFP_78", + "MorganFP_79", + "MorganFP_80", + "MorganFP_81", + "MorganFP_82", + "MorganFP_83", + "MorganFP_84", + "MorganFP_85", + "MorganFP_86", + "MorganFP_87", + "MorganFP_88", + "MorganFP_89", + "MorganFP_90", + "MorganFP_91", + "MorganFP_92", + "MorganFP_93", + "MorganFP_94", + "MorganFP_95", + "MorganFP_96", + "MorganFP_97", + "MorganFP_98", + "MorganFP_99", + "MorganFP_100", + "MorganFP_101", + "MorganFP_102", + "MorganFP_103", + "MorganFP_104", + "MorganFP_105", + "MorganFP_106", + "MorganFP_107", + "MorganFP_108", + "MorganFP_109", + "MorganFP_110", + "MorganFP_111", + "MorganFP_112", + "MorganFP_113", + "MorganFP_114", + "MorganFP_115", + "MorganFP_116", + "MorganFP_117", + "MorganFP_118", + "MorganFP_119", + "MorganFP_120", + "MorganFP_121", + "MorganFP_122", + "MorganFP_123", + "MorganFP_124", + "MorganFP_125", + "MorganFP_126", + "MorganFP_127", + "MorganFP_128", + "MorganFP_129", + "MorganFP_130", + "MorganFP_131", + "MorganFP_132", + "MorganFP_133", + "MorganFP_134", + "MorganFP_135", + "MorganFP_136", + "MorganFP_137", + "MorganFP_138", + "MorganFP_139", + "MorganFP_140", + "MorganFP_141", + "MorganFP_142", + "MorganFP_143", + "MorganFP_144", + "MorganFP_145", + "MorganFP_146", + "MorganFP_147", + "MorganFP_148", + "MorganFP_149", + "MorganFP_150", + "MorganFP_151", + "MorganFP_152", + "MorganFP_153", + "MorganFP_154", + "MorganFP_155", + "MorganFP_156", + "MorganFP_157", + "MorganFP_158", + "MorganFP_159", + "MorganFP_160", + "MorganFP_161", + "MorganFP_162", + "MorganFP_163", + "MorganFP_164", + "MorganFP_165", + "MorganFP_166", + "MorganFP_167", + "MorganFP_168", + "MorganFP_169", + "MorganFP_170", + "MorganFP_171", + "MorganFP_172", + "MorganFP_173", + "MorganFP_174", + "MorganFP_175", + "MorganFP_176", + "MorganFP_177", + "MorganFP_178", + "MorganFP_179", + "MorganFP_180", + "MorganFP_181", + "MorganFP_182", + "MorganFP_183", + "MorganFP_184", + "MorganFP_185", + "MorganFP_186", + "MorganFP_187", + "MorganFP_188", + "MorganFP_189", + "MorganFP_190", + "MorganFP_191", + "MorganFP_192", + "MorganFP_193", + "MorganFP_194", + "MorganFP_195", + "MorganFP_196", + "MorganFP_197", + "MorganFP_198", + "MorganFP_199", + "MorganFP_200", + "MorganFP_201", + "MorganFP_202", + "MorganFP_203", + "MorganFP_204", + "MorganFP_205", + "MorganFP_206", + "MorganFP_207", + "MorganFP_208", + "MorganFP_209", + "MorganFP_210", + "MorganFP_211", + "MorganFP_212", + "MorganFP_213", + "MorganFP_214", + "MorganFP_215", + "MorganFP_216", + "MorganFP_217", + "MorganFP_218", + "MorganFP_219", + "MorganFP_220", + "MorganFP_221", + "MorganFP_222", + "MorganFP_223", + "MorganFP_224", + "MorganFP_225", + "MorganFP_226", + "MorganFP_227", + "MorganFP_228", + "MorganFP_229", + "MorganFP_230", + "MorganFP_231", + "MorganFP_232", + "MorganFP_233", + "MorganFP_234", + "MorganFP_235", + "MorganFP_236", + "MorganFP_237", + "MorganFP_238", + "MorganFP_239", + "MorganFP_240", + "MorganFP_241", + "MorganFP_242", + "MorganFP_243", + "MorganFP_244", + "MorganFP_245", + "MorganFP_246", + "MorganFP_247", + "MorganFP_248", + "MorganFP_249", + "MorganFP_250", + "MorganFP_251", + "MorganFP_252", + "MorganFP_253", + "MorganFP_254", + "MorganFP_255" ] } }, { "py/object": "qsprpred.data.descriptors.sets.RDKitDescs", "py/state": { - "_isFP": false, + "idProp": "QSPRID", "_descriptors": [ "AvgIpc", "BCUT2D_CHGHI", @@ -988,8 +983,8 @@ } ] }, - "transformer": null, - "imputer": null + "imputer": null, + "transformer": null } } ], @@ -1024,7 +1019,7 @@ "with_mean": true, "with_std": true, "copy": true, - "_sklearn_version": "1.2.1" + "_sklearn_version": "1.4.0" } }, "feature_fill_value": 0.0, @@ -1033,7 +1028,7 @@ "optimizer": null, "assessors": [ { - "py/object": "qsprpred.models.assessment_methods.CrossValAssessor", + "py/object": "qsprpred.models.assessment.methods.CrossValAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1042,12 +1037,13 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._regression.r2_score" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": "predict" }, "name": "r2_score" }, @@ -1056,7 +1052,7 @@ "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.CrossValAssessor", + "py/object": "qsprpred.models.assessment.methods.CrossValAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1065,23 +1061,22 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": { - "squared": false - }, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { - "py/function": "sklearn.metrics._regression.mean_squared_error" + "py/function": "sklearn.metrics._regression.root_mean_squared_error" }, - "_sign": -1 + "_sign": -1, + "_kwargs": {}, + "_response_method": "predict" }, - "name": "mean_squared_error" + "name": "root_mean_squared_error" }, "splitMultitaskScores": false, "split": null, "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.TestSetAssessor", + "py/object": "qsprpred.models.assessment.methods.TestSetAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1090,12 +1085,13 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": {}, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { "py/function": "sklearn.metrics._regression.r2_score" }, - "_sign": 1 + "_sign": 1, + "_kwargs": {}, + "_response_method": "predict" }, "name": "r2_score" }, @@ -1103,7 +1099,7 @@ "round": 5 }, { - "py/object": "qsprpred.models.assessment_methods.TestSetAssessor", + "py/object": "qsprpred.models.assessment.methods.TestSetAssessor", "monitor": { "py/object": "qsprpred.models.monitors.NullMonitor" }, @@ -1112,23 +1108,22 @@ "scoreFunc": { "py/object": "qsprpred.models.metrics.SklearnMetrics", "scorer": { - "py/object": "sklearn.metrics._scorer._PredictScorer", - "_kwargs": { - "squared": false - }, + "py/object": "sklearn.metrics._scorer._Scorer", "_score_func": { - "py/function": "sklearn.metrics._regression.mean_squared_error" + "py/function": "sklearn.metrics._regression.root_mean_squared_error" }, - "_sign": -1 + "_sign": -1, + "_kwargs": {}, + "_response_method": "predict" }, - "name": "mean_squared_error" + "name": "root_mean_squared_error" }, "splitMultitaskScores": false, "round": 5 } ], "randomSeed": 478163327, - "model": "/home/sichom/projects/QSPRpred/testing/test_consistency/data/models/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327_meta.json", + "model": "/zfsdata/data/helle/01_MainProjects/03_QSPRpred/Scripts/QSPRpred/testing/test_consistency/data/models/ConsistencyChecksREG_478163327/ConsistencyChecksREG_478163327_meta.json", "ds": null, "results": null }