- Feb 17, 2025
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Studer Gabriel authored
They are outdated and need substantial updates
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Studer Gabriel authored
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- Dec 13, 2024
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Studer Gabriel authored
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- Dec 10, 2024
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Studer Gabriel authored
Key differences: - LigandScorer does not automatically extract non-polymer ligands anymore, ligand extraction must happen externally - LigandScorer performs cleanup of receptor structure 1) removal of hydrogens 2) removal of residues for which there is no entry in the PDB component dictionary 3) removal of residues that are not peptide linking or nucleotide linking according to PDB component dictionary 4) removal of atoms that are not defined for the respective entry in the PDB component dictionary. - Cleanup is Logged and available as output - compare-ligand-structures action does not support automatic extraction of ligands from PDB structures anymore. This feature still works if structures are provided as mmCIF. - compare-ligand-structures action adds receptor structure cleanup logs and input parameter in json output to improve reproducibility of results.
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Studer Gabriel authored
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Studer Gabriel authored
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- Oct 21, 2024
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Studer Gabriel authored
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Xavier Robin authored
Based on a CAMEO target (8TRK) with KFM ligand (82944 symmetries) which takes about 15 minutes per ligand pair. Limiting to 10000 (1E4) should limit to more reasonable 2 minutes / ligand pair..
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Xavier Robin authored
LogDebug never shown in optimized builds
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- Oct 17, 2024
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Xavier Robin authored
If it's not an SDF file then the error was meaningless. Make it clearer that we may not have an SDF file at all
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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
This commits makes the SDFReader aware of IOProfiles. It allows bad bond types in fault_tolerant mode (ie dative bonds from RDKit with non-standard type 9).
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- Oct 15, 2024
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Xavier Robin authored
Whether we used bb_pos or full_bb_pos for superposition. Avoids returning the RMSD of a single atom.
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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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- Oct 02, 2024
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Studer Gabriel authored
No one uses it (fingers crossed) and it clutters documentation with unnecessary stuff
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- Oct 01, 2024
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Studer Gabriel authored
SCHWED-6400
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- Sep 17, 2024
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Studer Gabriel authored
Potentially triggers an error though
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Studer Gabriel authored
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Studer Gabriel authored
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- 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 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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- Aug 27, 2024
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Studer Gabriel authored
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- Aug 21, 2024
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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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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.
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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
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- Aug 19, 2024
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Xavier Robin authored
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Xavier Robin authored
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- Aug 09, 2024
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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.
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Studer Gabriel authored
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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
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- Aug 08, 2024
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Studer Gabriel authored
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