HI Amit,
On Thu, Sep 22, 2016 at 9:23 AM, Amit singh <amitbioi...@gmail.com> wrote: > > I am a new entry in this discussion forum and also for RDKit > Welcome! > I am trying to calculate shape tanimoto and rms between two molecules > (PDB files) from 3D functionality of RDKit. > Code is working fine for the pdb files given in test data. > But gives error whenever I uses other pdb files > > -------- > >>> rms = rdMolAlign.AlignMol(mol1, mol2) > Traceback (most recent call last): > File "<stdin>", line 1, in <module> > RuntimeError: std::exception > ----------- > It looks like there is a problem in input files, but help required > In order to be able to answer the question, we need a bit more information. Can you please share what files you loaded mol1 and mol2 from so that we can reproduce the problem? -greg
------------------------------------------------------------------------------
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
