- Oct 21, 2024
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Xavier Robin authored
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- Oct 18, 2024
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Studer Gabriel authored
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- Sep 06, 2024
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Xavier Robin authored
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- Aug 27, 2024
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Xavier Robin authored
The rmsd_ prefix was more confusing than helpful to Mike
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Xavier Robin authored
This will allow Andriy's to add target, model and group information cleanly and directly to the CSV without the need for an extra script.
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Xavier Robin authored
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- Aug 21, 2024
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Xavier Robin authored
This makes the verbose output of the action more readable
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Xavier Robin authored
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- Aug 06, 2024
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Studer Gabriel authored
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- Jul 29, 2024
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Xavier Robin authored
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- Jul 19, 2024
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Xavier Robin authored
This changes the CSV output file to list one model ligand per line, instead of one reference ligand.
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Xavier Robin authored
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- Jul 18, 2024
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Xavier Robin authored
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Xavier Robin authored
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- 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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