Minor fixes to Splice.cc Can handle multiple seqeunces when adding seqeunce constraint to pose
Expect Integration changes to splice_out, splice_in and splice_seq_const
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LayerDesign fix to allow ligand-containing pdbs to run
Original layerdesign didn't work on ligands. Our old fix added "L" to the ddsp secstruct string for each ligand molecule. Rocco's recent, better, fix, puts a " " for each ligand, which broke our old, hacky and un-integration-tested fix. This commit gits rid of the hacky fix and works with Rocco's fix. All Unit tests pass and integration tests pass. We should still make a LayerDesign integration test.
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Fix Performance benchmark
Adjusting performance benchmark to account for metal ion changes Vikram
recently checked in.
Interesting note: if a non-polymeric residue exists by name in the PDB,
but doesn't have any appropriately named atoms, it will be built, but
fill missing coordinates will never succeed. Better error checking of
this is probably necessary.
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Revert "Revert "Fix issues with Gasteiger atom typing""
This reverts commit b1603f390f31c154481f5b0a4fc58c208c1cc2a6,
restoring cab6655af046ce82e656c1c35b9fda7c7cc9fa33
I could not get the test server changes to recapitulate locally --
more tellingly, the reversion did not see the inverse of the observed
test changes. Moreover, it looks like other commits from the same time
period also showed similar test changes, indicating an issue with the
tests.
I don't see any test changes locally with this commit, aside from the
added unit tests, and the standard numeric instabilities.
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