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PrimaryOdors.org molecular docker.
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Fix OUTPDB model to show same side chain configurations as dock file.
#363
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primaryodors
closed
1 year ago
primaryodors
commented
1 year ago
The Protein objects are now retained until the program finishes, and reused for writing the model PDB(s);
It was still necessary to save the side chain positions into Pose objects and restore them before writing the model(s);
The Pose object now allows restoring to a different Molecule
from the original saved-from Molecule
, provided the two molecules have compatible atoms.
All master tests are succeeding.
All master tests are succeeding.