Chris, On Tue, Apr 7, 2009 at 1:45 PM, Egon Willighagen <egon.willigha...@gmail.com> wrote: > On Tue, Apr 7, 2009 at 1:25 PM, Nina Jeliazkova <n...@acad.bg> wrote: >> Trying to reply to this thread, >> https://sourceforge.net/mailarchive/message.php?msg_name=49C96659.2090401%40ebi.ac.uk >> ,I have to say SmilesGenerator generates different smiles, depending on >> how the molecule was created (e.g. read from a file or by SmilesParser). > > There is a related bug report about this in SVN, which agrees with > this observation. The canonicalization method used by the SMILES > generator seems somewhat sensitive.
so you know who wrote the canonical SMILES code? I had a look at that prior to the 1.2.0 release, but was unable to find the source of the instability... I'm hoping the author can shed some light on this... normally, I would have resorted to SVN history, but since this has been around for so long, I'm asking you... Egon -- Post-doc @ Uppsala University http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------------ This SF.net email is sponsored by: High Quality Requirements in a Collaborative Environment. Download a free trial of Rational Requirements Composer Now! http://p.sf.net/sfu/www-ibm-com _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
