primaryodors / primarydock

PrimaryOdors.org molecular docker.
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TAAR test is failing in stable branch. #324

Closed primaryodors closed 1 year ago

primaryodors commented 1 year ago

The ligand is not making good contacts with D111 and D201.

See if it's possible to point W6.48 down and hold it in place with a STCR parameter, then get the conform function to realign the amino groups with the acid groups every ligand flexion.