[Feature] MultiGen Eval (Backend) (#117)

Fixes #16

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#117

utilities/chem.py

@@ -183,7 +183,7 @@ class FormatConverter(object):
         return smiles
 
     @staticmethod
-    def standardize(smiles):
+    def standardize(smiles, remove_stereo=False):
         # Taken from https://bitsilla.com/blog/2021/06/standardizing-a-molecule-using-rdkit/
         # follows the steps in
         # https://github.com/greglandrum/RSC_OpenScience_Standardization_202104/blob/main/MolStandardize%20pieces.ipynb
@@ -208,6 +208,9 @@ class FormatConverter(object):
         # te = rdMolStandardize.TautomerEnumerator()  # idem
         # taut_uncharged_parent_clean_mol = te.Canonicalize(uncharged_parent_clean_mol)
 
+        if remove_stereo:
+            Chem.RemoveStereochemistry(uncharged_parent_clean_mol)
+
         return Chem.MolToSmiles(uncharged_parent_clean_mol, kekuleSmiles=True)
 
     @staticmethod