> I've discovered a subtle bug in the calculation of OBAtom::KBOSum(), > specifically in OBAtom::GetImplicitValence, that causes the incorrect > value to be returned for hydrogens with valence greater than one.
Thanks for this -- it's clear the bug can show up in other cases (e.g., hypervalent compounds, bridging halides, etc.), so it's a good bug fix beyond hydrogen. Thanks, -Geoff ------------------------------------------------------------------------------ Cloud Services Checklist: Pricing and Packaging Optimization This white paper is intended to serve as a reference, checklist and point of discussion for anyone considering optimizing the pricing and packaging model of a cloud services business. Read Now! http://www.accelacomm.com/jaw/sfnl/114/51491232/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
