primaryodors / primarydock

PrimaryOdors.org molecular docker.
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Constrained dynamic dock for per-ligand receptor activation. #318

Closed primaryodors closed 12 months ago

primaryodors commented 12 months ago

Passes unit tests, although d-limonene no longer fits into the inactive conformer of OR1A1. The config file for that test has been given a more lenient energy threshold for the time being, but eventually that straightforward dock will be replaced with a prediction.