- Aug 28, 2023
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Studer Gabriel authored
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- Aug 23, 2023
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Studer Gabriel authored
enable contact scores and separate dockq and per-interface qs scores
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- Aug 11, 2023
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Xavier Robin authored
Move long description to separate properties
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- Aug 09, 2023
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Xavier Robin authored
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- Jul 24, 2023
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Xavier Robin authored
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Xavier Robin authored
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- Jun 02, 2023
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Xavier Robin authored
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Xavier Robin authored
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- 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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- May 30, 2023
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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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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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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
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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Studer Gabriel authored
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- May 24, 2023
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Studer Gabriel authored
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Xavier Robin authored
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- May 11, 2023
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Studer Gabriel authored
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Studer Gabriel authored
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- May 02, 2023
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Xavier Robin authored
This makes the ligand scoring script more independent of an up-to-date compound library, which is a strong requirement of Molck. This was a problem for the April 2023 Modeling Championship where the script was run with an out of date library and the element of an atom of the ligand was silently changed, preventing the symmetry correction to find isomorphisms and resulting in the absence of scores.
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- Mar 16, 2023
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Xavier Robin authored
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Xavier Robin authored
This may be necessary in case SDF ligands have the same chain/residue number, which can happen with some input.
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- Mar 13, 2023
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Xavier Robin authored
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Xavier Robin authored
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- Mar 10, 2023
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Xavier Robin authored
This should clarify what the binding site.
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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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- Mar 09, 2023
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Studer Gabriel authored
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Studer Gabriel authored
- Tell the user that biounit indices are 0-based - More info in output on what chains are actually processed
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Studer Gabriel authored
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- Mar 06, 2023
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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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- 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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