- Jun 01, 2023
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Studer Gabriel authored
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Xavier Robin authored
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Xavier Robin authored
- May 31, 2023
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Studer Gabriel authored
Yolo, this code is totally untested. Xavier, please give it a try ;)
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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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Studer Gabriel authored
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- May 30, 2023
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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
Following fixes in cd701347, setting seqres=True is no longer required for these things to work.
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Studer Gabriel authored
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Studer Gabriel authored
Performance wise this doesn't really make a difference but properly setting the IsLigand property depends on it.
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Xavier Robin authored
A null character is added by OST in case of empty insertion code. This is not part of the actual insertion code, and could make it harder for third party software to handle our output.
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- May 26, 2023
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Xavier Robin authored
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Xavier Robin authored
This is False by default and forces a single assignment for both RMSD and lDDT-PLI, based on RMSD. This can then be assessed in the scoring paper.
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Studer Gabriel authored
CAD score computation requires residue numbers in model and reference to match. This raises an error in the Scorer object otherwise. Catch this early on and raise an error specific to compare-structures action with instructions on how to get rid of it.
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Studer Gabriel authored
Mainly for reporting in the compare-structures action residues are reported as strings in format: <cname>.<rnum>.<ins_code>, atoms are reported as <cname>.<rnum>.<ins_code>.<aname>. This changes behaviour of compare-structures and ost.mol.alg.stereochemistry (ToJSON functions of violation info objects for the latter).
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- May 25, 2023
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
A global chain mapping can now be enabled with --global-chain-mapping as a complement to the existing local chain mapping. This can be evaluated for the scoring paper.
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Xavier Robin authored
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Studer Gabriel authored
An ins code in the search ResNum caused a jump to the next residue. The assertion that should've catched this is optimized away with -O3. The new behaviour returns an invalid residue if the exact ResNum (including ins code) is not present in these cases.
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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
Calls the currently preferred chain mapping method that should deal with most chain mapping cases in a reasonable runtime.
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Studer Gabriel authored
GetRepr identifies the best possible representation of a reference substructre in a model including chain mapping etc. It also enriches it with attributes/scores that are useful to analyse binding sites etc. Enforcing a global mapping fully defines the desired representation in the model but extracts it and enriches it with all the nice attributes of the GetRepr output.
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Studer Gabriel authored
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- May 24, 2023
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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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Studer Gabriel authored
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- May 23, 2023
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
The wrong file was committed in @fa25403e.
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- May 16, 2023
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Xavier Robin authored
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Xavier Robin authored
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