Hi, this is apparently still not fixed, I just reported a bug: https://sourceforge.net/p/cdk/bugs/1307/
Kind regards, Martin On Tue, Aug 16, 2011 at 3:18 PM, Egon Willighagen <egon.willigha...@gmail.com> wrote: > 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 -- Dipl-Inf. Martin Gütlein Phone: +49 (0)761 203 8442 (office) +49 (0)177 623 9499 (mobile) Email: guetl...@informatik.uni-freiburg.de ------------------------------------------------------------------------------ This SF.net email is sponsored by Windows: Build for Windows Store. http://p.sf.net/sfu/windows-dev2dev _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
