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Include robust check for extracting column names for fingerprints #447

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merged 3 commits into from
Dec 13, 2024
+6 −3
Merged

Include robust check for extracting column names for fingerprints #447

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ad59eb0
Fix extraction of column names
AVHopp Dec 9, 2024
e1bf3fe
Improve ugly if-else block
AVHopp Dec 10, 2024
f9066f8
Save feature_names_out in variable to avoid unnecessary call
AVHopp Dec 11, 2024
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9 changes: 6 additions & 3 deletions baybe/utils/chemistry.py
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Original file line number Diff line number Diff line change
Expand Up @@ -149,10 +149,13 @@ def smiles_to_fingerprint_features(
)
name = f"{encoding.name}_"
prefix = prefix + "_" if prefix else ""
col_names = [
prefix + name + f.split("fingerprint")[1]
for f in fingerprint_encoder.get_feature_names_out()
feature_names_out = fingerprint_encoder.get_feature_names_out()
no_descriptor_names = all("fingerprint" in f for f in feature_names_out)
suffixes = [
f.split("fingerprint")[1] if no_descriptor_names else f
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for f in feature_names_out
]
col_names = [prefix + name + suffix for suffix in suffixes]
df = pd.DataFrame(features, columns=col_names, dtype=DTypeFloatNumpy)

return df
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