canonize utility

Author: Oliver Scott

scaffoldgraph/utils/__init__.py

@@ -2,8 +2,10 @@
 scaffoldgraph.utils
 """
 
+from .misc import canonize_smiles
 from .aggregate import aggregate
 
 __all__ = [
+    'canonize_smiles',
     'aggregate'
 ]

scaffoldgraph/utils/misc.py

@@ -0,0 +1,15 @@
+"""
+scaffoldgraph.utils.misc
+
+Defines miscellaneous functions used within scaffoldgraph
+"""
+
+from rdkit import Chem
+
+
+def canonize_smiles(smiles, failsafe=True):
+    """Canonize a SMILES string (with failsafe)"""
+    mol = Chem.MolFromSmiles(smiles)
+    if mol is None and failsafe:
+        return smiles
+    return Chem.MolToSmiles(mol)