On Tue, Mar 6, 2012 at 1:05 PM, JP <[email protected]> wrote: > Ugly as it may sound, in this case, it is probably faster to do separate > "like" or postgres regex (i.e. ~) on the SMILES string column (rather than > on the mol) for this.
That's one approach. Another would be to add a new function to the cartridge that counts the number of non-standard atoms (in essence what you're doing) and then add that as a column to a properties table. -greg ------------------------------------------------------------------------------ Keep Your Developer Skills Current with LearnDevNow! The most comprehensive online learning library for Microsoft developers is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3, Metro Style Apps, more. Free future releases when you subscribe now! http://p.sf.net/sfu/learndevnow-d2d _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
