[OpenBabel-Devel] convert obmol to inchi in C++

Hi, if I have an existing OBMol object, is there a simple way to get an InChi from it in C++ without rereading the file? Thanks, -- David van der Spoel, Ph.D., Professor of Biology Dept. of Cell Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.

Re: [OpenBabel-Devel] convert obmol to inchi in C++

On 2012-11-14 17:36, Chris Morley wrote: On 14/11/2012 16:02, David van der Spoel wrote: Hi, if I have an existing OBMol object, is there a simple way to get an InChi from it in C++ without rereading the file? Thanks, OBMol mol; ... OBConversion conv; conv.SetOutFormat(inchi);

[OpenBabel-Devel] Patch for Gaussian stuff uploaded.

http://sourceforge.net/p/openbabel/patches/59/ -- 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.sehttp://folding.bmc.uu.se

Re: [OpenBabel-Devel] convert obmol to inchi in C++

On 14/11/2012 18:43, David van der Spoel wrote: On 2012-11-14 17:36, Chris Morley wrote: On 14/11/2012 16:02, David van der Spoel wrote: Hi, if I have an existing OBMol object, is there a simple way to get an InChi from it in C++ without rereading the file? Thanks, OBMol mol; ...