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
