On Oct 14, 2010, at 2:21 PM, Jiahao Chen wrote: > A quick note that I've updated the parameters for the QEq and QTPIE > charge models in data/qeq.txt. The parameters previously produced some > very large, unphysical charges.
Great, this is very timely. I will add some unit tests for the methods shortly, similar to the Gasteiger and MMFF94 tests. > I've also added some documentation in qeq.cpp and qtpie.cpp. However I > was not able to get the documentation to compile correctly with By default, we do not generate documentation for plugins like the charge models (or descriptors, or formats, etc.). If you wanted the docs, you'd need to change the Doxyfile. You will also need to change the "BUILD_DOCS" configuration in your CMakeCache.txt. Hope that helps, -Geoff ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
