skills/bioskills/bio-chemoinformatics-molecular-standardization/scripts/standardize_library.py

• chembl_standardize · function · L9-L21 — def chembl_standardize(smi)
• rdkit_standardize · function · L24-L49 — def rdkit_standardize(smi, keep_isotopes=False)
• prepare_qsar_data · function · L52-L89 — def prepare_qsar_data(df, smiles_col='smiles', activity_col='pIC50', pipeline='chembl')