forgot to include updated scripts

pdbbind.py

@@ -111,9 +111,13 @@ def parse_complex(fn):
         # parse ligand, convert to SMILES and map atoms
         suppl = Chem.SDMolSupplier(fn+'/'+name+'_ligand.sdf')
         mol = next(suppl)
-        smi = Chem.MolToSmiles(mol)
+
+        # bring molecule atoms in canonical order (to determine local frames uniquely)
+        m_neworder = tuple(zip(*sorted([(j, i) for i, j in enumerate(Chem.CanonicalRankAtoms(mol))])))[1]
+        mol = Chem.RenumberAtoms(mol, m_neworder)
 
         # position of atoms in SMILES (not counting punctuation)
+        smi = Chem.MolToSmiles(mol)
         atom_order = [int(s) for s in list(filter(None,re.sub(r'[\[\]]','',mol.GetProp("_smilesAtomOutputOrder")).split(',')))]
 
         # tokenize the SMILES

pdbbind_complexes.py

@@ -57,7 +57,7 @@ _URLs = {name: _URL+_file_names[name] for name in _file_names}
 class PDBBindComplexes(datasets.ArrowBasedBuilder):
     """List of protein sequences, ligand SMILES, and complex coordinates."""
 
-    VERSION = datasets.Version("1.3.0")
+    VERSION = datasets.Version("1.4.0")
 
     def _info(self):
         # TODO: This method specifies the datasets.DatasetInfo object which contains informations and typings for the dataset