On Sat, Feb 4, 2012 at 3:03 PM, Paul Emsley <[email protected]> wrote: > > 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).
Thanks for pointing that out. It's an easy one to fix: I will modify the writer to stop using the mass difference section and use an M ISO block instead. -greg ------------------------------------------------------------------------------ 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 [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
