On 2012-12-08 17:42, Noel O'Boyle wrote: > Beg pardon, mea culpa and I tell a lie. It should have been: > > C:\Users\Noel>obabel -:c1(Br)cc(Br)ccc1 -ofpt -xf fp4 -xs >> > Arylbromide Aromatic > 1 molecule converted >
Great, I can reproduce that. Is there a simple way of getting this functionality from the source code? I don't see any member functions in OBMol that could provide this? > On 8 December 2012 16:41, Noel O'Boyle <baoille...@gmail.com> wrote: >> If you can describe the substructures by a SMARTS string, it's fairly >> easy by customising FP4. Here's the output of FP4 for the arylbromide: >> >> C:\Users\Noel>obabel -:c1(Br)ccc(Br)c1 -ofpt -xf fp4 -xs >>> >> Secondary_carbon Alkylbromide >> 1 molecule converted >> >> How to customise?... >> >> C:\Users\Noel>obabel -L fp4 >> One of the fingerprints >> fp4 SMARTS patterns specified in the file SMARTS_InteLigand.txt >> PatternFP is definable >> >> ...edit SMARTS_InteLigand.txt or copy it to your current directory and >> edit it then. >> >> - Noel >> >> On 8 December 2012 13:51, David van der Spoel <sp...@xray.bmc.uu.se> wrote: >>> 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 >>> >>> ------------------------------------------------------------------------------ >>> 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 -- 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
