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

2012-11-14 Thread Chris Morley
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, >>>

[OpenBabel-Devel] Patch for Gaussian stuff uploaded.

2012-11-14 Thread David van der Spoel
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++

2012-11-14 Thread David van der Spoel
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.SetOutFor

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

2012-11-14 Thread Chris Morley
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"); std::string s = conv.WriteString(&mol); Chri

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

2012-11-14 Thread David van der Spoel
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. sp...@xray