- Mar 07, 2023
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Studer Gabriel authored
- Mar 06, 2023
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
AFDB v4 files are invalid as there is a mismatch between _citation.id ("primary") and _citation_author.citation_id ("1"). This can now be read by setting fault_tolerant=True. In this case, a warning is logged and no authors are set.
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Xavier Robin authored
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Studer Gabriel authored
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- Mar 05, 2023
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Studer Gabriel authored
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- Mar 03, 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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Xavier Robin authored
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Xavier Robin authored
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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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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
same behaviour as old compare-structures
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Studer Gabriel authored
Before the program wrote the traceback into the output json but exited silently. Now we re-raise upon writing the output.
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- Feb 28, 2023
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Studer Gabriel authored
commited for further review, currently co-exists with compare-structures
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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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Xavier Robin authored
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Xavier Robin authored
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