This could be a problem in the morgan numbering - that was where the last problem was
On Sun, Oct 2, 2011 at 9:44 AM, Egon Willighagen <[email protected]> wrote: > 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 > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user > -- Rajarshi Guha NIH Chemical Genomics Center ------------------------------------------------------------------------------ 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 [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
