- Feb 18, 2025
-
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
- Feb 17, 2025
-
-
Studer Gabriel authored
-
Studer Gabriel authored
They are outdated and need substantial updates
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
-
- Dec 19, 2024
-
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
-
Studer Gabriel authored
restores old behaviour but as far as I can see, this change has no consequence at all.
- Dec 13, 2024
-
-
Studer Gabriel authored
-
- Dec 10, 2024
-
-
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.
-
Studer Gabriel authored
-
Studer Gabriel authored
-
- Nov 20, 2024
-
-
Gerardo Tauriello authored
-
- Oct 24, 2024
-
-
Studer Gabriel authored
-
Xavier Robin authored
-
- Oct 23, 2024
-
-
Xavier Robin authored
-
- Oct 21, 2024
-
-
Studer Gabriel authored
-
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..
-