> Is there a way to automatically convert undefined double bond stereo to > trans? This is for display purposes only as undefined double bonds (C=C) > will be displayed in the used tool as crossed double bond, eg like an X but > users prefer to see them displayed as trans.
There are ways to do this, although what you describe may be the easiest way.* I'm going to go out on a limb, though and say that I've been educating my colleagues about undefined X notation. I think it's really an important concept and simply making everything look like trans is a bad idea. The reason IUPAC and others have been pushing this notation is that trans bonds should mean something, cis bonds should mean something, and thus you need a symbol for a mixture or unknown composition. So my personal suggestion is that users should get used to seeing unspecified double bonds. * It's hard do to this in code, because frankly what you're describing is exactly what the code doesn't want to do. We want to accurately represent stereochemistry and you're saying you intentionally want to kill it. That's my $0.02.. -Geoff ------------------------------------------------------------------------------ Learn Graph Databases - Download FREE O'Reilly Book "Graph Databases" is the definitive new guide to graph databases and their applications. Written by three acclaimed leaders in the field, this first edition is now available. Download your free book today! http://p.sf.net/sfu/NeoTech _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
