Hi, I have a database with standard InChI's that I would like to do substructure matches on with openbabel/pybel. My problem is that the InChI's are given with non-intuitive tautomers (eg. amides have the double bond to the nitrogen instead of the oxygen if possible), leading to confusion when my users are searching.
Does anyone have any suggestions as to how this can be solved, preferably without creating Fixed-H InChI's. Kind regards, Fredrik ------------------------------------------------------------------------------ Minimize network downtime and maximize team effectiveness. Reduce network management and security costs.Learn how to hire the most talented Cisco Certified professionals. Visit the Employer Resources Portal http://www.cisco.com/web/learning/employer_resources/index.html _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
