Commits · 96805edcc81c4eb62b6ac3ad484903a0c0d32856 · schwede / openstructure · GitLab

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Apr 19, 2022
- refactor Oligo lDDT scoring - BEHAVIOUR CHANGES · 96805edc
  Studer Gabriel authored 3 years ago
  96805edc
- lDDT: return number of expected and conserved global contacts if requested · 8ca6c93b
  Studer Gabriel authored 3 years ago
  
  8ca6c93b
Apr 14, 2022
- bugfix: cast np.int64 to int · 612ea8fb
  Studer Gabriel authored 3 years ago
  
  612ea8fb
Apr 13, 2022
- change local_contact_prop naming scheme · 4f691c8e
  Studer Gabriel authored 3 years ago
  
  4f691c8e
- variable renaming · 833a4ad8
  Studer Gabriel authored 3 years ago
  
  833a4ad8
- add exp and conserved contacts as int prop to scored model if requested · be849e66
  Studer Gabriel authored 3 years ago
  
  be849e66
- add function to extract number of contacts expected for a certain chain · f3744766
  Studer Gabriel authored 3 years ago
  
  f3744766
Apr 12, 2022
- lddt speedups through caching · db020c14
  Studer Gabriel authored 3 years ago
  
  db020c14
Apr 08, 2022
- fancify import in lddt unit test · 7f194707
  Studer Gabriel authored 3 years ago
  
  7f194707
- add fast and flexible Python lDDT implementation · 476a95c9
  Studer Gabriel authored 3 years ago
  
  476a95c9
Feb 21, 2022
- Bugfix: zero-division when atoms with equal vdw radii are on top of each other · 799e199b
  Studer Gabriel authored 3 years ago
  
  799e199b
Jan 27, 2022
- Merge branch 'master' into develop · 32c7a97a
  Studer Gabriel authored 3 years ago
  
  32c7a97a
- Merge branch 'release-2.3.1' · f1cd2541
  Studer Gabriel authored 3 years ago
  
  View commits for tag 2.3.1 2.3.1
  
  f1cd2541
- use ost 2.3.0 container as base image in Singularity recipe for 2.3.1 · 3e001e48
  Studer Gabriel authored 3 years ago
  3e001e48
- Merge branch 'release-2.3.1' · 755aea42
  Studer Gabriel authored 3 years ago
  
  755aea42
Jan 26, 2022
- update CHANGELOG · e8d47078
  Studer Gabriel authored 3 years ago
  
  View commits for tag 2.3.1-rc 2.3.1-rc
  
  e8d47078
- Update version to 2.3.1 · f30f08a9
  Studer Gabriel authored 3 years ago
  
  f30f08a9
- Revert installation instructions for macOS · 2468813f
  B13nch3n authored 3 years ago
  
  2468813f
Jan 25, 2022
- remove unused var in Dockerfile · 726bb4f1
  Studer Gabriel authored 3 years ago
  
  726bb4f1
- Extend macOS installationd escription to Monterey · 09e36624
  B13nch3n authored 3 years ago
  
  09e36624
Jan 24, 2022
- Documentation - line length · 7a460f37
  B13nch3n authored 3 years ago
  
  7a460f37
- New description on how to compile OST on MacOS · 5a1471c4
  B13nch3n authored 3 years ago
  
  5a1471c4
Jan 20, 2022
- remove unnecessary include · a7cfc9e7
  Studer Gabriel authored 3 years ago
  
  a7cfc9e7
- resolve segfault in dng observed with Python 3.9 · 0ee6dedb
  Studer Gabriel authored 3 years ago
  0ee6dedb
Jan 19, 2022
- adapt mol.mm unit tests to OpenMM 7.7 · 272d57f8
  Studer Gabriel authored 3 years ago
  272d57f8
Dec 02, 2021
- simplify Dockerfile - remove MSMS · 8405d00e
  Studer Gabriel authored 3 years ago
  
  8405d00e
Nov 29, 2021
- Update README.rst · ff9f5b30
  Bienchen authored 3 years ago
  
  ff9f5b30
Nov 22, 2021
- Merge branch 'master' into develop · d8fc9f4c
  Studer Gabriel authored 3 years ago
  
  d8fc9f4c
- Merge branch 'release-2.3.0' · 99688738
  Studer Gabriel authored 3 years ago
  
  View commits for tag 2.3.0 2.3.0
  
  99688738
- drop dssp from Dockerfile · 6af076e4
  Studer Gabriel authored 3 years ago
  
  6af076e4
Nov 21, 2021
- Deprecate calling external dssp program · 034099f1
  Studer Gabriel authored 3 years ago
  034099f1
Nov 19, 2021
- prefer makeblastdb (BLAST+) over formatdb (legacy BLAST) · da4c8dbf
  Studer Gabriel authored 3 years ago
  
  da4c8dbf
- re-enable basex kwarg in plt.xscale for old matplotlib versions · 9b7d8595
  Studer Gabriel authored 3 years ago
  9b7d8595
- prefer blastp over blastall when looking for blast executable · 1c314e69
  Studer Gabriel authored 3 years ago
  1c314e69
Nov 17, 2021
- check for healthy stream after reading · 4b612f82
  Studer Gabriel authored 3 years ago
  
  4b612f82
- introduce magic number and version in OMF · 2fa9afda
  Studer Gabriel authored 3 years ago
  
  2fa9afda
- replace basex kwarg with base in plt.xscale call (basex is deprecated) · e7a9be2c
  Studer Gabriel authored 3 years ago
  
  e7a9be2c
Oct 26, 2021
- Update version to 2.3.0 · 04cb8c42
  Studer Gabriel authored 3 years ago
  
  View commits for tag 2.3.0-rc 2.3.0-rc
  
  04cb8c42
- update library versions in install instructions · 34043ea3
  Studer Gabriel authored 3 years ago
  34043ea3
- remove ENABLE_IMG cmake flag · a39263b2
  Studer Gabriel authored 3 years ago
  a39263b2