Dear Igor, Open Babel supports CML (react) and MDL Rxn formats for reactions. I'm not sure if there's great support for polymers, but that would definitely be a nice addition. I know someone who's working on ChemDraw reaction support as well.
Chris Morley should have an example of a reaction file example -- I'm not seeing anything at the moment in the OBReaction documentation. If Chris doesn't respond today, I'll dig around tomorrow. Thanks and best regards, -Geoff On Jul 18, 2011, at 11:25 AM, Igor Filippov [Contr] wrote: > Dear Geoff, > > Re: reaction recognition in OSRA - > Is there any format or formats which OpenBabel can write that have > support for reactions and/or polymers (brackets)? It doesn't have to be > the same format for both. > How would I go about creating a reaction file or a polymer in C++? > > Igor > ------------------------------------------------------------------------------ AppSumo Presents a FREE Video for the SourceForge Community by Eric Ries, the creator of the Lean Startup Methodology on "Lean Startup Secrets Revealed." This video shows you how to validate your ideas, optimize your ideas and identify your business strategy. http://p.sf.net/sfu/appsumosfdev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
