> Note: another method for tautomer canonicalization (but not > enumeration) is to convert to inchi and back. This is similar to > Noel's "canonical smiles using inchi" idea. The approach may be > somewhat fragile (I'm not convinced that the RDKit's inchi->molecule > implementation is the best), but is worth considering.
I believe Markus and Wolf-Deitrich's tautomer canonicalization scheme takes into account more types of tautomerism than what InChI is currently handling. This is the impression I got - I think Markus is reading this list and will correct me if I'm wrong. Igor ------------------------------------------------------------------------------ Precog is a next-generation analytics platform capable of advanced analytics on semi-structured data. The platform includes APIs for building apps and a phenomenal toolset for data science. Developers can use our toolset for easy data analysis & visualization. Get a free account! http://www2.precog.com/precogplatform/slashdotnewsletter _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
