- Jul 12, 2024
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Xavier Robin authored
Added script-level info on progress; warnings upon crazy chain mappings; silenced Verbose logging about selections; generally increased verbosity.
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- Jul 11, 2024
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Xavier Robin authored
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- Jun 26, 2024
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Studer Gabriel authored
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- Jun 25, 2024
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Studer Gabriel authored
QS-score which is used as default target function for chain mappings. However, thats protein specific. As soon as nucleotides are involved, lDDT with an increased inclusion radius of 30A is now used in ChainMapper.GetMapping. It was a bit embarassing that lDDT mappings were about an order of magnitude slower than QS-score mappings. A specialized backbone only lDDT has therefore been introduced that uses matrix operations. This is not a replacement of the lDDTScorer. But it doesnt need to produce per-residue scores and doesn't need to deal with symmetries etc.
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- Jun 18, 2024
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Xavier Robin authored
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- Jun 11, 2024
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Studer Gabriel authored
and some cleanup...
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Studer Gabriel authored
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- May 08, 2024
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Studer Gabriel authored
This is no final product but just a first working version as a starting point. Plenty of testing/cleanup/speedup required.
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- Apr 24, 2024
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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 20, 2024
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Xavier Robin authored
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Xavier Robin authored
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- Feb 16, 2024
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Xavier Robin authored
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- Feb 05, 2024
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Xavier Robin authored
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Xavier Robin authored
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- Feb 02, 2024
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Xavier Robin authored
Until now, the actions were failing with somewhat cryptic messages raised from arbitrary locations. This one should be more user-friendly.
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- Feb 01, 2024
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Xavier Robin authored
CreateBU always returns a valid entity. We already check if it's empty separately.
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Xavier Robin authored
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Xavier Robin authored
This is made possible now that we have a CreateBU function.
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Xavier Robin authored
It turns out for some reason we were reading them from chains, based on the ChainType of the chain. This prevented extracting anything from legacy PDB files and didn't match the documented behavior in the action. Now extraction is based on the IsLigand flag only, and documentation is consistent throughout. Behavior on PDB files is tested.
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- Dec 08, 2023
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Xavier Robin authored
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- Nov 22, 2023
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Xavier Robin authored
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- Sep 20, 2023
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Xavier Robin authored
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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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- 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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- May 24, 2023
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Xavier Robin 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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