Sorry for the delayed reply.. my e-mail got confused and I didn't notice until now.
obgrep -c http://openbabel.org/wiki/Obgrep Hope that helps, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu web: http://hutchison.chem.pitt.edu/ On Apr 11, 2014, at 6:14 PM, Nicolas Cheron <nicolas.cheron.bou...@gmail.com> wrote: > Hello, > > I am trying to count how many times a given moiety can be found in a > database. My interest is not the list of the molecules containing this > substructure, but how many times it can be found. Let's say that in my > Database.smi file I have a biphenyl (c1ccc(cc1)c2ccccc2) and I want to > count how many times phenyl is found. If I try "obabel Database.smi -O > Output.smi -s "c1ccccc1"", it returns the biphenyl SMILES string in > Output.smi. However it is written only once whereas the phenyl moiety > appears twice in it. > > Is there a way with obabel to return the value I am looking for (2 in > this case)? If the biphenyl is written twice, it is OK for me, at the > end I can do a "wc -l" on Output.smi. > > If not, how can it be done with the API? > > Thank you for your help. > > Nicolas > > ------------------------------------------------------------------------------ > Put Bad Developers to Shame > Dominate Development with Jenkins Continuous Integration > Continuously Automate Build, Test & Deployment > Start a new project now. Try Jenkins in the cloud. > http://p.sf.net/sfu/13600_Cloudbees > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ "Accelerate Dev Cycles with Automated Cross-Browser Testing - For FREE Instantly run your Selenium tests across 300+ browser/OS combos. Get unparalleled scalability from the best Selenium testing platform available Simple to use. Nothing to install. Get started now for free." http://p.sf.net/sfu/SauceLabs _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
