Hello Everyone, I am a beginner Open Babel user and have been playing around with the Microsoft GUI and have recently run into a snag. I am trying to generate Tanimoto similarity scores for a set of ~300 molecules contained within a .smi file comparing each molecule by every other molecule from the set (ie. MolA vs all other molecules, MolB vs all other molecules etc...).
So far I have been able to generate pairwise scores for a single molecule compared against all other molecules from the set (see bellow). >5100784 >5104018 Tanimoto from 5100784 = 0.185185 >5107544 Tanimoto from 5100784 = 0.338129 >5121613 Tanimoto from 5100784 = 0.303571 >5129511 Tanimoto from 5100784 = 0.1875 I just can't figure out how to do this for the entire set of molecules using the GUI. Does anyone have any advice? Thank you, Sean -- View this message in context: http://forums.openbabel.org/Generating-all-by-all-Tanimoto-similarity-scores-in-Microsoft-GUI-tp4658991.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
