I'll send a Python script. It works for .smi files. If anyone can adapt it to work on sdf files, that would be wonderful.
Just give me 5mn to put it on github. On 03/16/2017 09:28 AM, Thomas Evangelidis wrote: > Hello, > > I created a numpyarray from a molecule using the following function: > > AllChem.GetMorganFingerprintAsBitVect() > > > Now I would like to convert back to bit vector the numpy array, in order > to calculate the Tanimoto similarity of two compounds. Is this possible? > > thanks > Thomas > > > > -- > > ====================================================================== > > Thomas Evangelidis > > Research Specialist > > CEITEC - Central European Institute of Technology > Masaryk University > Kamenice 5/A35/1S081, > 62500 Brno, Czech Republic > > email: tev...@pharm.uoa.gr <mailto:tev...@pharm.uoa.gr> > > teva...@gmail.com <mailto:teva...@gmail.com> > > > website: https://sites.google.com/site/thomasevangelidishomepage/ > > ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
