rdFingerprintGenerator生成分子指纹
1.RDKitFP
rdkit_gen = rdFingerprintGenerator.GetRDKitGenerator(maxpath=5)
fingerprint = rdkit_gen.GetFingerprint(mol)
2.MorganFP
rdkit_gen = rdFingerprintGenerator.GetMorganGenerator(includeChirality=True, radius=2, fpSize=1024)
fingerprint = rdkit_gen.GetFingerprint(mol)