- Sep 16, 2024
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Studer Gabriel authored
also fixes inconsistencies in scoring.Scorer doc strings
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- Sep 13, 2024
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Studer Gabriel authored
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- Sep 10, 2024
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Studer Gabriel authored
That means: apply chain mapping and then remove all model residues for which there is no target counterpart. We therefore remove model contacts for which we simply have no experimental evidence.
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- Sep 06, 2024
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Xavier Robin authored
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- Sep 04, 2024
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Studer Gabriel authored
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- Aug 28, 2024
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Studer Gabriel authored
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Studer Gabriel authored
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- Aug 27, 2024
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Studer Gabriel authored
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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 20, 2024
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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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- Jul 01, 2024
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Studer Gabriel 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 12, 2024
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Studer Gabriel authored
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- Jun 11, 2024
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Studer Gabriel authored
affects fnat/fnonnat/irmsd/dockq scores by 1) lowering distance threshold for two residues considered to be in contact (5A -> 4A) 2) definition of interface residues. A residue is defined as interface residue if any of its atoms is within 10A of another chain. CAPRI suggests to lower the default to 8A in combination with only considering CB atoms for protein peptide interactions.
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Studer Gabriel authored
This is similar to ilddt which is used as target metric in the new AlphaFold3 paper
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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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- Apr 15, 2024
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Studer Gabriel authored
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- Apr 05, 2024
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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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