- Oct 15, 2024
-
-
Studer Gabriel authored
-
- Oct 02, 2024
-
-
Studer Gabriel authored
No one uses it (fingers crossed) and it clutters documentation with unnecessary stuff
-
- Oct 01, 2024
-
-
Studer Gabriel authored
SCHWED-6400
-
- Sep 17, 2024
-
-
Studer Gabriel authored
Potentially triggers an error though
-
Studer Gabriel authored
-
Studer Gabriel authored
-
- Sep 16, 2024
-
-
Studer Gabriel authored
also fixes inconsistencies in scoring.Scorer doc strings
-
- Sep 13, 2024
-
-
Studer Gabriel authored
-
- Sep 10, 2024
-
-
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.
-
- Sep 06, 2024
-
-
Xavier Robin authored
-
- Sep 04, 2024
-
-
Studer Gabriel authored
-
- Aug 28, 2024
-
-
Studer Gabriel authored
-
Studer Gabriel authored
-
- Aug 27, 2024
-
-
Studer Gabriel authored
-
Xavier Robin authored
-
Xavier Robin authored
See announcement from PDB: https://www.wwpdb.org/news/news?year=2023#65562f0ad78e004e766a96c1
-
Xavier Robin authored
The rmsd_ prefix was more confusing than helpful to Mike
-
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.
-
Xavier Robin authored
-
- Aug 21, 2024
-
-
Xavier Robin authored
This makes the verbose output of the action more readable
-
Xavier Robin authored
-
- Aug 20, 2024
-
-
Xavier Robin authored
-
Xavier Robin authored
-
Xavier Robin authored
'model_representation' no longer made sense now that it also applies to cases where the ligand is too far. It was renamed to 'model_binding_site' to be more accurate. 'binding_site' was renamed to 'target_binding_site' to match.
-
Xavier Robin authored
This was a problem in CASP16 models L4004LG020_1F where all the model ligands were disconnected but that was not picked up properly
-
- Aug 19, 2024
-
-
Xavier Robin authored
-
Xavier Robin authored
-
- Aug 09, 2024
-
-
Studer Gabriel authored
In principle one can have the following alignment: XXXXXXXXXXA-------- ----------AYYYYYYYY It has a 100% sequence identity! The previously implemented logic of gap thresholds was also not very helpfil to filter out these cases as it operated on fraction of gaps between first and last aligned column in the alignment. That's 0.0 and thus perfect. This commit simplifies this logic and simply checks for a sequence identity threshold and a minimum number of aligned columns when grouping sequences together. This should make grouping these cases together very unlikely.
-
Studer Gabriel authored
-
Studer Gabriel authored
If residue number alignments are enabled, one can assume that two consecutive residues in terms of residue numbers are connected. The conop Processor does not necessarily connect them if the bond is considered unfeasible. This gives inaccurate results in subsequent stereochemistry checks. This change forces these connections if and only if resnum_alignments are enabled
-
- Aug 08, 2024
-
-
Studer Gabriel authored
-
- Aug 06, 2024
-
-
Studer Gabriel authored
-
Studer Gabriel authored
lrmsd defines the longer chain as receptor and uses it for superposition. If both chains have the same length, the selection becomes random. This commit implements the same random selection as DockQ v2.2.1. This is no conceptual change of the score itself! It just makes the two implementations more similar.
-
- Jul 29, 2024
-
-
Xavier Robin authored
-
- Jul 26, 2024
-
-
Xavier Robin authored
-
Xavier Robin authored
-
Studer Gabriel authored
The latter is only relevant if mmcif_conform is True and triggered a segfault before.
-
Studer Gabriel authored
-
- Jul 24, 2024
-
-
Xavier Robin authored
-
Xavier Robin authored
-