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With the newest version 1.12.0 of scikit-fingerprints, our code breaks. This can be seen when e.g. running the Basics/campaign example which fails when having package version 1.12.0 but works for 1.11.0.
m290244@deda1x5085:~/baybe> python examples/Basics/campaign.py
Traceback (most recent call last):
File "/home-cdo/m290244/baybe/examples/Basics/campaign.py", line 60, in<module>
searchspace = SearchSpace.from_product(parameters=parameters)
File "/home-cdo/m290244/baybe/baybe/searchspace/core.py", line 145, in from_product
discrete = SubspaceDiscrete.from_product(
File "/home-cdo/m290244/baybe/baybe/searchspace/discrete.py", line 253, in from_product
return SubspaceDiscrete(
File "<attrs generated init baybe.searchspace.discrete.SubspaceDiscrete>", line 14, in __init__
_setattr('comp_rep', __attr_factory_comp_rep(self))
File "/home-cdo/m290244/baybe/baybe/searchspace/discrete.py", line 166, in _default_comp_rep
comp_rep = self.transform(self.exp_rep)
File "/home-cdo/m290244/baybe/baybe/searchspace/discrete.py", line 688, in transform
comp_df = param.transform(df[param.name])
File "/home-cdo/m290244/baybe/baybe/parameters/base.py", line 142, in transform
right=self.comp_df,
File "/home-cdo/m290244/miniforge3/envs/baybe310/lib/python3.10/functools.py", line 981, in __get__
val = self.func(instance)
File "/home-cdo/m290244/baybe/baybe/parameters/substance.py", line 135, in comp_df
comp_df = chemistry.smiles_to_fingerprint_features(
File "/home-cdo/m290244/baybe/baybe/utils/chemistry.py", line 152, in smiles_to_fingerprint_features
col_names = [
File "/home-cdo/m290244/baybe/baybe/utils/chemistry.py", line 153, in<listcomp>
prefix + name + f.split("fingerprint")[1]
IndexError: list index out of range
Explicitly pinging @Hrovatin here as she created this feature. Will create a hotfix PR pinning the version for now.
The text was updated successfully, but these errors were encountered:
Note that I implemented the passthrough of explicit descriptor names in .get_feature_names_out() into skfp for mordred and rdkit2ddescriptors which should be part of the new release
Not sure if related to the issue but was a point of discussion before
With the newest version 1.12.0 of
scikit-fingerprints
, our code breaks. This can be seen when e.g. running theBasics/campaign
example which fails when having package version 1.12.0 but works for 1.11.0.Explicitly pinging @Hrovatin here as she created this feature. Will create a hotfix PR pinning the version for now.
The text was updated successfully, but these errors were encountered: