[Chimera-users] selection (from distance) among PDB files after docking

Damien Larivière damien.lariviere at fourmentinguilbert.org
Sun Jan 23 10:48:40 PST 2011

Dear all,

I have numerous PDB files resulting from a docking run.

 From crosslinking experiments, we know here that one way to select 
among all the solutions is to identify the PDB files for which the 
distance between some residues of interest is lower than a specific value:

distance between Res 246 in chain B and Res 131 chain C < 17 A
distance between Res 162 in chain B and Res 135 chain C < 24 A

The two constraints must be respected.

So, is it possible to write a script which:

- opens one by one the pdb files,

-calculates the two distances for the current pdb file,

- send in the reply log the name-number of this PDB file if it respects 
the two constraints?

Then, I would just have a look to the reply log in order to know the pdb 
files to study in depth.

Many thanks for your help


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