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

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

On 5/29/19 3:31 PM, David Cosgrove wrote:
> Biopython is excellent for extracting particular models from a PDB file. As
> Dimitri suggests, you can then pass the result into your processing script.
> It is quite straightforward to write the relevant PDB model to a string in
> PDB format and parse with RDKit’s PDB reader, for example.

Just to add more confusion, if you are working with PDB entries, you may
also want to look at
"""
REMARK 210 CONFORMERS, NUMBER CALCULATED   :
REMARK 210 CONFORMERS, NUMBER SUBMITTED    :
REMARK 210 CONFORMERS, SELECTION CRITERIA  :
REMARK 210
REMARK 210

REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE :
"""
(the last one is the one I mentioned earlier)

You would typically have "lowest energy" as selection criteria and "best
reperesentative" is the minimized average of those submitted.

-- 
Dimitri Maziuk
Programmer/sysadmin
BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu