from rdkit import Chem from rdkit.Chem import Descriptors def load_rdkit_description(smiles:str): mol = Chem.MolFromSmiles(smiles) EXCL = { "qed","SPS","HeavyAtomMolWt","ExactMolWt","BCUT2D_LOGPHI","BCUT2D_LOGPLOW", "MolLogP","SlogP_VSA1","SlogP_VSA2","SlogP_VSA3","SlogP_VSA4","SlogP_VSA5", "SlogP_VSA6","SlogP_VSA7","SlogP_VSA8","SlogP_VSA9","SlogP_VSA10","SlogP_VSA11","SlogP_VSA12" } names_funcs = [(n,f) for (n,f) in Descriptors.descList if n not in EXCL] vals = {n: f(mol) for n,f in names_funcs} return vals