On 2012-12-09 22:14, Chris Swain wrote: >> >> >> ------------------------------ >> >> 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
Thanks, I'm aware of that, but was hoping to have that functionality in openbabel instead, in order to streamline my tools (am already using way too many different tools anyway). It seems that openbabel is almost there. -- 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 ------------------------------------------------------------------------------ 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
