> According to Openbabel's wiki this format is following the specification of > Symyx CTFile at http://www.symyx.com/downloads/public/ctfile/ctfile.jsp. But > I have observed it does not.
I perhaps should adjust the wiki to point out that the CTFile specification has changed repeatedly. I haven't looked at it recently, so I would not be surprised if they added more fields. I see that this one is dated Nov. 2007. > Openbabel atom block If you look at the specification, most of these are marked as "ignored when read", query, reaction, or unused. I've definitely seen non-standard SD files with fewer fields. In any case, we can certainly add some additional padding. > Standard bond block > ... > Openbabel bond block Here's one from ChemDraw -- 1 2 2 0 I think the "moral of the story" is that you must expect non-standard SD files when reading. Cheers, -Geoff ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
