Hi Geoff, I've been implementing the SMILES valence model to set the number the implicit hydrogens at the point of reading a SMILES string.
I've run into the problem that the current kekulization code (or at least that invoked by the SMILES reader) does not take into account the location of implicit Hs, rather it works it out itself independently of anything I do. (I believe that the current code gets around this by converting any Hs inside square brackets to explicit hydrogens - which is not the expected behaviour.) Before I wade into this code, do you have any idea whether it's likely to be an easy fix or a hard slog? - Noel ------------------------------------------------------------------------------ LogMeIn Rescue: Anywhere, Anytime Remote support for IT. Free Trial Remotely access PCs and mobile devices and provide instant support Improve your efficiency, and focus on delivering more value-add services Discover what IT Professionals Know. Rescue delivers http://p.sf.net/sfu/logmein_12329d2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
