On Tue, Aug 16, 2011 at 2:47 PM, Rajarshi Guha <rajarshi.g...@gmail.com> wrote: > If the bond type 4 is misused couldn't the SDF writer just write out > the kekule version?
I think it does. But it won't deduce the kekule version automatically... so, if you happen to start with SMILES... One could argue to hook in the DeduceBondOrderTool, but I don't think it's general enough, neither have I seen any statistics on its performance, and it would be against our ideas to have separate building blocks... I now see you are using the SDFWriter... that one is currently not inheriting the IO setting from the MDLV2000Writer... so, that explains why it is ignored. Please file a bug report. Egon -- Dr E.L. Willighagen Postdoctoral Researcher Institutet för miljömedicin Karolinska Institutet (http://ki.se/imm) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ uberSVN's rich system and user administration capabilities and model configuration take the hassle out of deploying and managing Subversion and the tools developers use with it. Learn more about uberSVN and get a free download at: http://p.sf.net/sfu/wandisco-dev2dev _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
