primaryodors / primarydock

PrimaryOdors.org molecular docker.
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Hydrogenation is failing to observe coplanar rules. #287

Closed electronicsbyjulie closed 1 year ago

electronicsbyjulie commented 1 year ago

This is from the hGNAL PDB:

image

primaryodors commented 1 year ago

This should be fixed right away before continuing with the cron fixes.

Would also be good to create a unit test for hydrogenate() generating coplanar hydrogens in side chains that should have them: Arg, Asn, Gln, His, Phe, Trp, Tyr.

electronicsbyjulie commented 1 year ago

The coupled homology branch has a fix for this one.

primaryodors commented 1 year ago

It looks like the way to test this would be to re-add the hydrogenate_add_missing_heavy_atoms code, enable it, and generate a coupled PDB.

primaryodors commented 1 year ago

Confirmed, still happening, in both the G protein (first image) and the receptor (second image).

image image

primaryodors commented 1 year ago

There are missing and extra hydrogens, but coplanarity is being observed now.

image image