Re: [Rdkit-discuss] Read only first model of a pdb-file

[Dimitri M. <dm...@bm...>]

On 5/29/19 8:19 AM, Illimar Hugo Rekand wrote:
> Hey, RDKitters!
> 
> 
> I am currently trying to figure out how to only read in the first model of a pdb-file. I've designed a script that performs calculations on a per-atom basis, and this is very slow when it tries to account for multiple models, for example with a NMR-structure.

Pre-process the PDB file to cut out the model you want. In the files
annotated by PDB it should be the first model and I belive tehre is a
REMARK something-or-other "best model in this ensemble".

However this fails for multiple conformers in one file, there is at
least one in PDB.

(It's been a while since I did this so I don't remember the remark
number, nor the multi-conormer entry id off the top of my head.)
-- 
Dimitri Maziuk
Programmer/sysadmin
BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu