Dear all, Andrew and Adrian pointed out a bug in the RDKit SMARTS parser for reactions.
The problem had to do with the handling of atom map numbers and query features. The syntax for combining atom queries and atom maps used to be: [C:1;!H0,N] (i.e. with the atom map following the "first part" of the atom query) it should have been: [C;!H0,N:1] (i.e. with the atom map at the very end of the atom query) I've fixed this and checked the changes in to subversion. They'll be in the next release (end of the month). NOTE: If you have written your own reaction SMARTS based on the older parser, you will likely need to modify those SMARTS to work with the new version. Thanks to Adrian and Andrew for finding the problem and Noel for pointing me to the discussion of it. Best Regards, -greg ------------------------------------------------------------------------------ Throughout its 18-year history, RSA Conference consistently attracts the world's best and brightest in the field, creating opportunities for Conference attendees to learn about information security's most important issues through interactions with peers, luminaries and emerging and established companies. http://p.sf.net/sfu/rsaconf-dev2dev _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
