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. Please file the above code also as bug report... 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
