Greg, Just a small FYI:
According to ctfile.pdf, the mass difference on the atom line in the atom block should be clamped between -3 to 4 (inclusive). I discovered this because MolToMolFile() had written out a mol file with mass diffs of -11, -13, -15 :) (I had presumed that when I used atom->setAtomicNum() that would set the mass as needed. Now I see that it does not) Cheers, Paul. ------------------------------------------------------------------------------ Try before you buy = See our experts in action! 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-dev2 _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
