Commits · cf017c86e0c27799b66f0fdc2e4952e1b787f33f · schwede / openstructure · GitLab

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Jul 23, 2024
- Scoring: Set transformation matrix to identity matrix if NO residue is mapped · cf017c86
  Studer Gabriel authored 10 months ago
  
  cf017c86
Jul 22, 2024
- Scoring: edge cases in Scorer.transform/Scorer.rigid_transform · f739c2e7
  Studer Gabriel authored 10 months ago
  f739c2e7
- GDT: improve optimization and handle edge cases with low number of positions · e0bc7f7b
  Studer Gabriel authored 10 months ago
  e0bc7f7b
Jul 01, 2024
- Injection of chain mapping to USalign in scoring.py: take the rigid one · d7d2ba06
  Studer Gabriel authored 10 months ago
  
  d7d2ba06
Jun 27, 2024
- scoring: Allow to set custom mapping for default AND rigid mapping · 7c34d36c
  Studer Gabriel authored 11 months ago
  
  7c34d36c
Jun 12, 2024
- Specify public interface in scoring · 42fb612c
  Xavier Robin authored 11 months ago
  42fb612c
Jun 11, 2024
- Implement CAPRI protein-peptide scoring as described in PMID 31886916 · 96a27c88
  Studer Gabriel authored 11 months ago
  96a27c88
- add ilddt score to mol.alg.scoring.Scorer and compare-structures action · e91249a5
  Studer Gabriel authored 11 months ago
  e91249a5
Apr 15, 2024
- lDDT: enable added mdl contacts in Scorer and compare-structures action · 69385c44
  Studer Gabriel authored 1 year ago
  
  69385c44
Apr 10, 2024
- refactor rigid scoring - introduce GDT implementation similar to LGA · 4ac2e408
  Studer Gabriel authored 1 year ago
  4ac2e408
Apr 05, 2024
- Add logging output to the scoring · 0fd7f322
  Xavier Robin authored 1 year ago
  
  0fd7f322
Feb 19, 2024
- put chain names in quotes whenever using the ost query language · 2454b691
  Studer Gabriel authored 1 year ago
  2454b691
Feb 05, 2024
- chain mapping: reduce default for min_pep_length from 10 to 6 · cfd241ca
  Studer Gabriel authored 1 year ago
  cfd241ca
Jan 11, 2024
- scoring: min_pep_length/min_nuc_length in compare-structures action · 341783cc
  Studer Gabriel authored 1 year ago
  341783cc
Jan 09, 2024
- bugfix · 77e7a98a
  Studer Gabriel authored 1 year ago
  
  77e7a98a
- typo · e952506c
  Studer Gabriel authored 1 year ago
  
  e952506c
Dec 05, 2023
- bugfix in mol.alg.scoring · 2addee9b
  Studer Gabriel authored 1 year ago
  2addee9b
Dec 01, 2023
- fix: fail early and clearly with quote chain names · 52adb09c
  Xavier Robin authored 1 year ago
  
  52adb09c
- fix: special characters are allowed in chain names · 323fe2b6
  Xavier Robin authored 1 year ago
  323fe2b6
Nov 15, 2023
- USalign: pass chain mapping in internal USalign code copy · 39b6698e
  Studer Gabriel authored 1 year ago
  
  39b6698e
Nov 09, 2023
- Scoring: Use consistent definition of n_max_naive parameter · d998981b
  Studer Gabriel authored 1 year ago
  d998981b
Nov 08, 2023
- Scoring: several tweaks to simplify processing by the SWISS-MODEL web interface · a09bc32b
  Studer Gabriel authored 1 year ago
  a09bc32b
Oct 31, 2023
- Scoring: add number of native and model contacts as attributes to Scorer · f5efafc7
  Studer Gabriel authored 1 year ago
  
  f5efafc7
- Scoring: allow injection of Scorer mapping to USalign for tm-score computation · 3b843712
  Studer Gabriel authored 1 year ago
  
  3b843712
Oct 24, 2023
- Contact scores - Enable per-interface IPS scoring · d6debb7c
  Studer Gabriel authored 1 year ago
  d6debb7c
Oct 23, 2023
- Contact scores - Enable per-interface ICS scoring · 7d67c475
  Studer Gabriel authored 1 year ago
  7d67c475
Aug 28, 2023
- introduce IPS score in OST scoring framework · 599b6ff1
  Studer Gabriel authored 1 year ago
  
  599b6ff1
Aug 24, 2023
- docu update · fc3f6e99
  Studer Gabriel authored 1 year ago
  
  fc3f6e99
Aug 23, 2023
- refactor: mol.alg.scoring / compare-structures · 38989614
  Studer Gabriel authored 1 year ago
  38989614
Jun 01, 2023
- bugfix: set custom mappings in Scorer object did not work · 86b50a8f
  Studer Gabriel authored 1 year ago
  
  86b50a8f
May 31, 2023
- Control exhaustive enumeration in chain mapping from compare actions · 9c000e33
  Studer Gabriel authored 1 year ago
  
  9c000e33
May 25, 2023
- Add convenience function for chain mapping · a2492881
  Studer Gabriel authored 2 years ago
  a2492881
May 24, 2023
- flag to disable lddt stereochemistry checks in ost.mol.alg.Scorer · b7163962
  Studer Gabriel authored 2 years ago
  
  b7163962
May 11, 2023
- add TM-score to Scorer object · 94618420
  Studer Gabriel authored 2 years ago
  
  94618420
- enable backbone only lDDT in Scorer and compare-structures · c98c30d0
  Studer Gabriel authored 2 years ago
  
  c98c30d0
Mar 09, 2023
- bugfix: run Molck before any selection statement · a297b934
  Studer Gabriel authored 2 years ago
  a297b934
- bugfix: guard np.mean from empty list as input · 654a0bdc
  Studer Gabriel authored 2 years ago
  
  654a0bdc
Mar 03, 2023
- enable custom chain mappings in Scorer object · 29b2180b
  Studer Gabriel authored 2 years ago
  
  29b2180b
Mar 02, 2023
- code cleanup · 08f28ba6
  Studer Gabriel authored 2 years ago
  
  08f28ba6
- bugfix · 80e2a57d
  Studer Gabriel authored 2 years ago
  80e2a57d