Hi, Here is a Python script that was created with the help of some rdkit wizards: https://github.com/UnixJunkie/mol2ecfp4
It works with unfolded ECFP4 fingerprints, so not exactly what you are looking for. There would be more modifications needed in order to fold the fingerprint to the desired number of bits. Regards, Francois. 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
