On Thu, Jan 26, 2012 at 6:05 AM, JP <[email protected]> wrote: > > A further question - which I know we have been through before but which I > cannot find the answer to: > What are the indices (e.g. (5) below) after the properties when I write an > sdf file?
The CTFile documentation refers to them as "External registry numbers". In RDKit-generated SD files they are just the sequence ID of the molecule in the output. So all properties of the 5th molecule are numbered (5). > is there a way to omit them? There isn't. Is there a strong need to be able to do so? Any SDF reader should ignore them, so they should not cause problems. -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
