Computational chemistry with RDKit for molecular analysis, descriptors, fingerprints, and substructure search. Use when working with SMILES, drug discovery, or cheminformatics tasks.
mol = Chem.MolFromSmiles('CCO')MolFromSmiles returns None on invalid inputChem.MolToSmiles(mol)suppl = Chem.SDMolSupplier('file.sdf')suppl = Chem.SmilesMolSupplier('file.smi')writer = Chem.SDWriter('output.sdf')Descriptors.MolWt(mol)Descriptors.MolLogP(mol)Descriptors.TPSA(mol)Descriptors.NumHDonors(mol), Descriptors.NumHAcceptors(mol)Descriptors.NumRotatableBonds(mol)AllChem.GetMorganFingerprintAsBitVect(mol, radius=2, nBits=2048)Chem.RDKFingerprint(mol)MACCSkeys.GenMACCSKeys(mol)DataStructs.TanimotoSimilarity(fp1, fp2)pattern = Chem.MolFromSmarts('[OH]')mol.HasSubstructMatch(pattern)mol.GetSubstructMatches(pattern)[#6](=O)[OH] (carboxylic acid), [NH2] (primary amine)Chem.Descriptors.descList for all available descriptorsAllChem.EmbedMolecule(mol, AllChem.ETKDG())AllChem.MMFFOptimizeMolecule(mol)Chem.AddHs(mol)Chem.AssignStereochemistry(mol)ForwardSDMolSupplier for memory efficiency