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

Attachment: b.pdb
Description: application/aportisdoc

Attachment: a.pdb
Description: application/aportisdoc

Attachment: 2.pdb
Description: application/aportisdoc

Attachment: 1.pdb
Description: application/aportisdoc

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