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); Chris ------------------------------------------------------------------------------ Monitor your physical, virtual and cloud infrastructure from a single web console. Get in-depth insight into apps, servers, databases, vmware, SAP, cloud infrastructure, etc. Download 30-day Free Trial. Pricing starts from $795 for 25 servers or applications! http://p.sf.net/sfu/zoho_dev2dev_nov _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel