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primaryodors / primarydock

PrimaryOdors.org molecular docker.
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Improved amino similarity algorithm. #378

Closed primaryodors closed 8 months ago

primaryodors commented 8 months ago

For #374 .

primaryodors commented 8 months ago

Motif test is failing.

primaryodors commented 8 months ago

All current tests succeeding.

However, the propionate ligand is incorrectly protonating His180 in the OR51E2 test. It would be a good idea to expand upon the current tests for OR51E2 - propionate to ensure that I.: the His104 and His180 residues remain nonpolar and neutral, and II.: the "best-binding" algorithm finds the correct Arg262 and Gly198 contacts in the active state.