Hi Files a.pdb and b.pdb are from RDKit test data (working fine)
Files 1.pdb and 2.pdb (other than test data, which are giving error) On Thu, Sep 22, 2016 at 3:03 PM, Greg Landrum <greg.land...@gmail.com> wrote: > 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 > > -- Dr. Amit Kumar Scientist B National Institute of Cancer Prevention and Research (Formly Institute of Cytology and Preventive Oncology) I-7, Sector - 39, Noida - 201301 Uttar Pradesh
b.pdb
Description: application/aportisdoc
a.pdb
Description: application/aportisdoc
2.pdb
Description: application/aportisdoc
1.pdb
Description: application/aportisdoc
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