Anyone? Maybe theres a workaround for this? But AFAIK there is no kekulize option in CDK, right?
On Mon, Jun 24, 2013 at 5:41 PM, Martin Guetlein <martin.guetl...@googlemail.com> wrote: > 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 -- 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
