- Mar 03, 2023
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Studer Gabriel authored
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- Mar 02, 2023
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Studer Gabriel authored
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Studer Gabriel authored
In principle we have three types of structures in the scorer (terrible I know). 1) the actual strucures that are only molcked 2) the structures as they are used in the chain mapper (complete backbone) 3) same as 1) but stereochecked. The alignments required at this position are of category 3 but they were 2.
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Xavier Robin authored
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Studer Gabriel authored
This code is considered deprecated as of release 2.4.0. The new lDDT implementation has already been integrated into qsscoring.py/compare-structures. I prefer to leave this completely legacy.
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Studer Gabriel authored
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- Mar 01, 2023
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Studer Gabriel authored
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Studer Gabriel authored
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- Feb 28, 2023
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Studer Gabriel authored
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- Feb 22, 2023
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
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- Feb 21, 2023
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Studer Gabriel authored
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Studer Gabriel authored
Only the fast residue number alignment has the requirement of no insertion codes and strictly increasing residue numbers.
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Studer Gabriel authored
That was 1) strictly increasing (no idea why it was there in a first place) 2) no ins codes (The residue mapper is a dict which now has actual residue numbers as key - can handle insertion codes)
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Studer Gabriel authored
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- Feb 20, 2023
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Xavier Robin authored
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Xavier Robin authored
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- Feb 17, 2023
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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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- Feb 16, 2023
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Xavier Robin authored
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Xavier Robin authored
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- Feb 15, 2023
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Studer Gabriel authored
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Xavier Robin authored
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- Feb 10, 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
RepResult was fixed to not throw errors any more
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Xavier Robin authored
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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 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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