Hi all, this bug report [0] indicates that the generation of canonical SMILES is failing under certain conditions in the CDK 1.4 series... everyone depending on the generation of canonical SMILES is strongly invited to read the bug report:
3414473 Different smiles for phosphate groups Egon 0.https://sourceforge.net/tracker/?func=detail&aid=3414473&group_id=20024&atid=120024 -- Dr E.L. Willighagen Postdoctoral Researcher Institutet för miljömedicin Karolinska Institutet (http://ki.se/imm) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ All of the data generated in your IT infrastructure is seriously valuable. Why? It contains a definitive record of application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-d2dcopy2 _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
