diff --git a/pgradd/RDkitWrapper/MolQuery.py b/pgradd/RDkitWrapper/MolQuery.py index 9565b91..59e4ffd 100644 --- a/pgradd/RDkitWrapper/MolQuery.py +++ b/pgradd/RDkitWrapper/MolQuery.py @@ -612,7 +612,14 @@ def GetQueryMatches(self, mol, debug=0): except Exception: return tuple() # Match mol substructure matches - rdkit_matches = mol.GetSubstructMatches(self.mol, uniquify=False) + maxMatches = 10000 + rdkit_matches = mol.GetSubstructMatches(self.mol, uniquify=False, + maxMatches=maxMatches) + lenMatches = len(rdkit_matches) + if lenMatches == maxMatches: + print('\nMax RDKit substructure matches exceeded. All groups in', + 'molecule may not have been determined.') + print(Chem.MolToSmiles(Chem.RemoveHs(mol))) if debug: print('structure matches:' + str(rdkit_matches)) # if no rdkit match diff --git a/pgradd/__init__.py b/pgradd/__init__.py index 83b605b..5413f4d 100644 --- a/pgradd/__init__.py +++ b/pgradd/__init__.py @@ -8,6 +8,6 @@ # present, too: # name = 'pgradd' -__version__ = '1.0.0' +__version__ = '2.9' # #### diff --git a/setup.py b/setup.py index 392c705..646cd03 100644 --- a/setup.py +++ b/setup.py @@ -16,7 +16,7 @@ setuptools_info = { 'name': 'pgradd', - 'version': '2.8', + 'version': '2.9', 'author': 'Vlachos Research Group', 'author_email': 'vlachos@udel.edu', 'description': 'Python package implements the Group Additivity (GA) method for estimating thermodynamic properties',