I've been playing around with the open babel python command line now and have been able to generate the Tanimoto coefficient for one molecule compared against all molecules in my set, however can't figure out how to generate the all-by-all comparison.
This is what I am inputting: obabel MyMols1.smi MyMoles2.smi -ofpt Where the .smi files are copies of each other containing the same molecules. How can I generate the all by all comparison? I have seen in other forum posts that others have done this (and it is a very slow process which is fine) however can't find the commands that they used. Sean -- View this message in context: http://forums.openbabel.org/Generating-all-by-all-Tanimoto-similarity-scores-in-Microsoft-GUI-tp4658991p4658995.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
