Clash limits. - Githubissues

primaryodors / primarydock

PrimaryOdors.org molecular docker.

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Closed primaryodors closed 9 months ago

primaryodors commented 9 months ago

Outputs ligand self clash as part of each dock result.
Filters dock results so that the ligand internal clash is never more than individual_clash_limit defined in constants.h.
Filters dock results so that the least favorable residue-ligand binding energy is not more than individual_clash_limit plus the total energy limit from the config file.

primaryodors commented 9 months ago

All tests passing, though propionic had to be run twice.