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primaryodors / primarydock

PrimaryOdors.org molecular docker.
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OR51 direct model #420

Closed primaryodors closed 9 months ago

primaryodors commented 9 months ago

Expands predict/method_directmdl to include OR51 as well as OR52.

primaryodors commented 9 months ago

All tests passing.

primaryodors commented 9 months ago

Prediction of isoamyl acetate fails in OR52D1 for at least two reasons: the directmdl method doesn't have a clash compensation section, and there is a misalignment in the EXR2 domain. Additionally, some of the STCR residues may have to be permitted for flexion.

primaryodors commented 9 months ago

All tests passing.

primaryodors commented 9 months ago

3 fails in a row.

Redo everything from scratch.