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Include robust check for extracting column names for fingerprints (#447)
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Fix for #446 by introducing a robust check for different potential
formats for feature names.
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AVHopp authored Dec 13, 2024
2 parents eb29369 + f9066f8 commit 53ce10e
Showing 1 changed file with 6 additions and 3 deletions.
9 changes: 6 additions & 3 deletions baybe/utils/chemistry.py
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
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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