AutoDock-GPU
AutoDock-GPU copied to clipboard
Added pose output reduction options
This PR adds the argument --output-cluster-poses
which controls how many poses are output per result cluster.
The following options are available:
-
0
andall
is the current default behavior which outputs all available poses - a number greater than zero sets a fixed limit, i.e.
--output-cluster-poses 2
would output the first two poses per result cluster -
auto
uses the contact analysis and outputs poses which have additionalR
eactive andH
-bonding interactions compared to the poses that came before them in the results cluster when sorted by energy - as such it should contain the largest amount of entropy of the results data but still could potentially reduce pose output significantly depending on a given system