> > > ------------------------------ > > Message: 2 > Date: Sat, 08 Dec 2012 14:51:44 +0100 > From: David van der Spoel <sp...@xray.bmc.uu.se> > Subject: [Open Babel] substructure classification > To: openbabel-discuss@lists.sourceforge.net > Message-ID: <50c345f0.4070...@xray.bmc.uu.se> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Hi, > > is it possible with openbabel to classify a molecule based on substructures? > > E.g.: > > 110-dichlorodecane.sdf > alkyl chloride > > 11122334455666-tetradecafluorohexane.sdf > alkyl fluoride > > 111-trimethoxyethane.sdf > orthocarboxylic acid derivative > orthoester > > 13-dibromobenzene.sdf > aryl bromide > aromatic compound > > > -- > David van der Spoel, Ph.D., Professor of Biology > Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. > sp...@xray.bmc.uu.se http://folding.bmc.uu.se >
Have a look at Checkmol http://merian.pch.univie.ac.at/~nhaider/cheminf/cmmm.html Cheers, Chris ------------------------------------------------------------------------------ LogMeIn Rescue: Anywhere, Anytime Remote support for IT. Free Trial Remotely access PCs and mobile devices and provide instant support Improve your efficiency, and focus on delivering more value-add services Discover what IT Professionals Know. Rescue delivers http://p.sf.net/sfu/logmein_12329d2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
