| 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 |
