simple implementation for other feature types #120

utilities/chem.py

@@ -7,7 +7,7 @@ from typing import List, Optional, Dict, TYPE_CHECKING
 from indigo import Indigo, IndigoException, IndigoObject
 from indigo.renderer import IndigoRenderer
 from rdkit import Chem, rdBase
-from rdkit.Chem import MACCSkeys, Descriptors
+from rdkit.Chem import MACCSkeys, Descriptors, rdFingerprintGenerator
 from rdkit.Chem import rdChemReactions
 from rdkit.Chem.Draw import rdMolDraw2D
 from rdkit.Chem.MolStandardize import rdMolStandardize
@@ -107,6 +107,13 @@ class FormatConverter(object):
         bitvec = MACCSkeys.GenMACCSKeys(mol)
         return bitvec.ToList()
 
+    @staticmethod
+    def morgan(smiles, radius=3, fpSize=2048):
+        finger_gen = rdFingerprintGenerator.GetMorganGenerator(radius=radius, fpSize=fpSize)
+        mol = Chem.MolFromSmiles(smiles)
+        fp = finger_gen.GetFingerprint(mol)
+        return fp.ToList()
+
     @staticmethod
     def get_functional_groups(smiles: str) -> List[str]:
         res = list()