- Feb 10, 2023
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Xavier Robin authored
Conflicts: modules/mol/base/doc/entity.rst
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- Feb 09, 2023
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Xavier Robin authored
The code would previously only consider the last chain mapping in consideration. As a result we find better scores in tests.
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- Feb 08, 2023
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Studer Gabriel authored
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- Feb 07, 2023
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Studer Gabriel authored
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Studer Gabriel authored
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- Feb 06, 2023
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Xavier Robin authored
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Studer Gabriel authored
fnat, lrmsd, irmsd etc. are not strictly DockQ related, they just serve as input for DockQ
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Xavier Robin authored
Raise a ValueError upon initialization.
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- Feb 01, 2023
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Xavier Robin authored
Fixes the SDF reader and documents the convention.
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- Jan 31, 2023
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Studer Gabriel authored
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- Jan 30, 2023
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Xavier Robin authored
Reason is, it's unclear if they are useful anywhere else
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Xavier Robin authored
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Xavier Robin authored
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Bienchen authored
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- Jan 27, 2023
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Xavier Robin authored
Qualified name value is not useful. Plus they are redundant with the details.
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Xavier Robin authored
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- Jan 26, 2023
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Xavier Robin authored
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Xavier Robin authored
Also export the attributes where needed.
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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- Jan 25, 2023
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Studer Gabriel authored
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Studer Gabriel authored
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- Jan 24, 2023
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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Studer Gabriel authored
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- Jan 23, 2023
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Studer Gabriel authored
So far, the Scorer object only relied on the number of chains in the target to decide whether to enumerate the full chain mapping solution space or apply a heuristic. The number of chains in the model is equally important.
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Xavier Robin authored
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Xavier Robin authored
Loading networkX module is hopefully enough
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Xavier Robin authored
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Xavier Robin authored
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