مختبر بايثون

RDKit sketch (local)

from rdkit import Chem
from rdkit.Chem import Descriptors, AllChem, DataStructs

smiles = ["CCO", "CCN", "c1ccccc1"]
mols = [Chem.MolFromSmiles(s) for s in smiles]
for m in mols:
    print(Descriptors.MolWt(m), Descriptors.TPSA(m), Descriptors.MolLogP(m))

fps = [AllChem.GetMorganFingerprintAsBitVect(m, 2, nBits=2048) for m in mols]
print(DataStructs.TanimotoSimilarity(fps[0], fps[1]))