Can't be done right now, but it's only a few lines of Python. This could be your chance to learn some programming....
On 19 October 2015 at 23:05, seanph16 <seanp...@gmail.com> wrote: > 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 ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
