[Rdkit-discuss] SanitizeMMFFMol Error

2013-10-10 Thread Dr. Basil Hartzoulakis
Hi, I have been testing some of the work flows that Paolo has exemplified here https://github.com/rdkit/rdkit/commit/b1acab59b02425d61151db7313ea024eebcfd9f5 but the Sanitize command produces an AttributeError. --- from rdkit import Chem

Re: [Rdkit-discuss] SanitizeMMFFMol Error

2013-10-10 Thread Paolo Tosco
Dear Basil, the API has slightly changed since that commit; SanitizeMMFFMol() has become MMFFSanitizeMolecule(). However, currently you may sanitize molecules as usual, i.e. import your molecule with m = Chem.MolFromSmiles(O=C(C)c1cccnc1) Then you do not need any additional sanitization