[Feature] Legacy API Layer (#80)

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#80

utilities/chem.py

@@ -8,7 +8,7 @@ from indigo import Indigo, IndigoException, IndigoObject
 from indigo.renderer import IndigoRenderer
 from rdkit import Chem
 from rdkit import RDLogger
-from rdkit.Chem import MACCSkeys
+from rdkit.Chem import MACCSkeys, Descriptors
 from rdkit.Chem import rdChemReactions
 from rdkit.Chem.Draw import rdMolDraw2D
 from rdkit.Chem.MolStandardize import rdMolStandardize
@@ -67,6 +67,18 @@ class PredictionResult(object):
 
 class FormatConverter(object):
 
+    @staticmethod
+    def mass(smiles):
+        return Descriptors.MolWt(FormatConverter.from_smiles(smiles))
+
+    @staticmethod
+    def charge(smiles):
+        return Chem.GetFormalCharge(FormatConverter.from_smiles(smiles))
+
+    @staticmethod
+    def formula(smiles):
+        return Chem.rdMolDescriptors.CalcMolFormula(FormatConverter.from_smiles(smiles))
+
     @staticmethod
     def from_smiles(smiles):
         return Chem.MolFromSmiles(smiles)
@@ -79,6 +91,10 @@ class FormatConverter(object):
     def InChIKey(smiles):
         return Chem.MolToInchiKey(FormatConverter.from_smiles(smiles))
 
+    @staticmethod
+    def InChI(smiles):
+        return Chem.MolToInchi(FormatConverter.from_smiles(smiles))
+
     @staticmethod
     def canonicalize(smiles: str):
         return FormatConverter.to_smiles(FormatConverter.from_smiles(smiles), canonical=True)