On 29/04/2020 01:11, Jade Shi wrote:
Hi,
Hi Jade.
I'm interested in writing a script (run from the command line) that reproduces the
Find Ligands functionality from the Coot GUI, as I have several protein/ligand pairs that I'd like to
process automatically without manually running Fit Ligands from the GUI for each one. Is this possible, or
is there a pre-defined function that already does this? Thanks!
Well, you *can* write a script to do that - and that would be fun... but
(i) there is a stand-alone executable called findligand that comes with coot.
You will have to merge the
resulting ligand into your model - findligand doesn't do that.
(ii) dimple is a script from CCP4 that wraps the ligand finding functions in
coot. It does other things
also.
Paul.
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