def get_fingerprint(self, mol):
"""
Gets the fingerprint according to the chosen fingerprint type
"""
if self.fp_type == 'rdkit':
fp = RDKFingerprint(mol)
elif self.fp_type == 'morgan':
fp = GetMorganFingerprintAsBitVect(mol, 2)
return np.array(list(map(int, fp.ToBitString())))
def convert_to_rdkit(SMILES):
mol = MS(SMILES)
desc_val = RDKFingerprint(mol)
desc_val_float_list = list(
np.asarray(list(desc_val.ToBitString()), dtype=float))
return desc_val_float_list