Hi,
I think the script you are looking for is this:
Code:
$MGLROOT/MGLToolsPckgs/AutoDockTools/Utilities24/summarize_results4.py
Usage: summarize_results4.py -d directory
Description of command...
-d directory
Optional parameters:
[-t] rmsd tolerance (default is 1.0)
[-f] rmsd reference filename
(default is to use input ligand coordinates from docking log)
[-b] print best docking info only (default is print all)
[-L] print largest cluster info only (default is print all)
[-B] print best docking and largest cluster info only (default is print all)
[-o] output filename
(default is 'summary_of_results')
[-a] append to output filename
(default is to open output filename 'w')
[-k] build hydrogen bonds and report number built
[-e] compute estat, vdw, hb + desolv energies and report breakdown
[-r] receptor filename
[-u] report unbound energy
[-i] subtract internal energy
[-p] report depth of torsion tree
[-v] verbose output
Hope this helps,
Stefano
p.s. I've moved the thread to the AutoDocck forum, that is more appropriate to the subject.
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