> The way the flag is used in the pharmaceutical industry, the only real way to > determine the setting is by assertion. We are not trying to track so much > wether a given center is stereogenic, as whether, in a given sample, the > stereochemistry is known in an absolute or relative sense. That information > is not knowable from first principles, only from the sample originator. So if > the input format is mol or sdf, I would propagate the setting that is there. > Not sure what other formats track the same concept. ... > Hmm -- I didn't see any api calls in the documentation. $obmol->SetChiral(1), > $obmol->SetChiral(0), $obmol->GetChiral() to allow manipulation. On the last, > you must distinguish whether you're asking if the molecule contains any > stereogenic centers, or whether it's stereochemistry is in a known state for > a given sample.
What I'd do is use the OBGenericData to save this from an SDF and check later. There's an arbitrary key / value store, but I'd probably go with OBPairData. The one problem I have is this -- Many programs (including old versions of OB) zero the flag. So should we only save the flag if it's set, and perceive if it's not set? -Geoff ------------------------------------------------------------------------------ Simplify data backup and recovery for your virtual environment with vRanger. Installation's a snap, and flexible recovery options mean your data is safe, secure and there when you need it. Discover what all the cheering's about. Get your free trial download today. http://p.sf.net/sfu/quest-dev2dev2 _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
