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Added pose output reduction options

Open atillack opened this issue 2 years ago • 0 comments

This PR adds the argument --output-cluster-poses which controls how many poses are output per result cluster.

The following options are available:

  • 0 and all 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 additional Reactive and H-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

atillack avatar Oct 04 '22 20:10 atillack