Hi
>>Files 1.pdb and 2.pdb do not contain CONECT records (so missing bond
orders?).
I removed CONECT records from Files a.pdb and b.pdb. still code is
running fine
>>File 1.pdb contains an atom with name BR43. Maybe the PDB parser can't
parse that (seems valid to me, FWTW).
Also
Files 1.pdb and 2.pdb do not contain CONECT records (so missing bond
orders?).
File 1.pdb contains an atom with name BR43. Maybe the PDB parser can't
parse that (seems valid to me, FWTW).
Paul
On 22/09/16 11:15, Amit singh wrote:
Hi
Files a.pdb and b.pdb are from RDKit test data (working
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
wrote:
> HI Amit,
>
>
> On Thu, Sep 22, 2016 at 9:23 AM, Amit singh
HI Amit,
On Thu, Sep 22, 2016 at 9:23 AM, Amit singh 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
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