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Model PDBs do not match dock file contents. #379

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primaryodors opened this issue Oct 20, 2023 · 0 comments
Open

Model PDBs do not match dock file contents. #379

primaryodors opened this issue Oct 20, 2023 · 0 comments
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CRITICAL Something is very wrong.

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@primaryodors
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Compare this model PDB with pose 1 of the dock file (remove the .txt extension from both files first):

OR51E2.propionic_acid.active.model1.pdb.txt
OR51E2.propionic_acid.active.dock.txt

The atoms are not in the same places.
@primaryodors primaryodors added the CRITICAL Something is very wrong. label Oct 20, 2023
primaryodors added a commit that referenced this issue Oct 20, 2023
@primaryodors
Attempt fix for #379.
12d996f
primaryodors added a commit that referenced this issue Oct 20, 2023
@primaryodors
Attempted ligand fix for #379.
6d6aa46
primaryodors added a commit that referenced this issue Oct 20, 2023
@primaryodors
Attempted ligand fix for #379.
ee3848f
primaryodors added a commit that referenced this issue Oct 20, 2023
@primaryodors
Improved amino similarity algorithm. (#378)
67c508c 
* More self-consistent amino similarity computation.

* Unit tests.

* Make target.

* Fix for motif test.

* Debug code inside constant if.

* Fixes.

* Attempt fix for #379.

* Attempted ligand fix for #379.

* Attempted ligand fix for #379.
@primaryodors primaryodors added the retest Check if this is still happening. label Nov 5, 2023
@primaryodors primaryodors removed the retest Check if this is still happening. label Dec 12, 2023
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