Hi, I have now implemented the extraction of G2/3/4 energies from Gaussian files, e.g.
% babel -ig98 water-g3.log.gz -oinchi DHf(0K) = -56.778415 kcal/mol. DHf(298.15K) = -59.838414 kcal/mol. InChI=1S/H2O/h1H2 1 molecule converted 11 audit log messages Now my question is what to do with the result? So far I've used: OBPairData (set attribute and value) OBMol.SetData(PairData) since each calculation yields at least two values (Delta H_form at 0K and 298.15K) this seemed to be the most flexible way. Then OBPairData obpd = OBMol.GetData("DHf(0K)") would get the appropriate data struct from a molecule. Is this a suitable way? Cheers, -- David van der Spoel, Ph.D., Professor of Biology Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. sp...@xray.bmc.uu.se http://folding.bmc.uu.se ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_d2d_nov _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel