Commits · c194a7b739bf8b98fc74f26b3e2c5393a4dc022b · 钟慕尧 / deepchem

Browse files

Feb 15, 2021
- Deprecate vina_utils · c194a7b7
  Nathan Frey authored Feb 08, 2021
  
  c194a7b7
- docking utils module · bccc76a2
  Nathan Frey authored Feb 05, 2021
  
  bccc76a2
- flake8 fix · 2db0ee28
  Nathan Frey authored Feb 03, 2021
  
  2db0ee28
- add gnina backend · 58f0e7f6
  Nathan Frey authored Feb 03, 2021
  
  58f0e7f6
Feb 13, 2021
- Merge pull request #2396 from ncfrey/pymatgen-version-fix · b42d4f27
  Bharath Ramsundar authored Feb 12, 2021
  b42d4f27
- try another version · bf48f8b8
  Nathan Frey authored Feb 12, 2021
  
  bf48f8b8
- typo fix · 1e7a9959
  Nathan Frey authored Feb 12, 2021
  
  1e7a9959
- Update env.common.yml · 3273a9ea
  Nathan Frey authored Feb 12, 2021
  
  3273a9ea
Feb 06, 2021
- Merge pull request #2387 from alat-rights/master · af62ca66
  Bharath Ramsundar authored Feb 05, 2021
  af62ca66
- Merge pull request #2382 from peastman/errors · 4e1e8dd8
  Bharath Ramsundar authored Feb 05, 2021
  4e1e8dd8
- Fixed import error · 66133b0c
  peastman authored Feb 05, 2021
  
  66133b0c
- Install mdtraj from conda instead of pip · 22a4b13d
  peastman authored Feb 05, 2021
  
  22a4b13d
Feb 05, 2021
- Fixed markdown formatting issues. · f5f4ad9f
  alat-rights authored Feb 05, 2021
  
  f5f4ad9f
- Fixed an incorrect test case · 06f771f1
  peastman authored Feb 04, 2021
  
  06f771f1
- Fixed a test failure · ae3ac421
  peastman authored Feb 04, 2021
  
  ae3ac421
- Fixed flake8 errors · c7aa831c
  peastman authored Feb 04, 2021
  
  c7aa831c
- Pin numpy to 1.19 · 31df3359
  peastman authored Feb 04, 2021
  
  31df3359
- Fixed lots of mypy errors with numpy 1.20 · 203e8f7e
  peastman authored Feb 04, 2021
  
  203e8f7e
Feb 04, 2021
- Fixed CI errors · 713d99b7
  peastman authored Feb 03, 2021
  
  713d99b7
Feb 03, 2021
- Merge pull request #2302 from seyonechithrananda/chemberta-tutorial · 3e825e0d
  Bharath Ramsundar authored Feb 02, 2021
  3e825e0d
Feb 02, 2021
- rename tutorials based on order · 5b00db28
  seyonechithrananda authored Feb 01, 2021
  
  5b00db28
- Merge branch 'master' of https://github.com/deepchem/deepchem into chemberta-tutorial · 94dc14c5
  seyonechithrananda authored Feb 01, 2021
  
  94dc14c5
- fix · a3566861
  seyonechithrananda authored Feb 01, 2021
  
  a3566861
- clear output for install cells · 6b38c616
  Seyone Chithrananda authored Feb 01, 2021
  
  6b38c616
- add in new tutorial · 302958c0
  seyonechithrananda authored Feb 01, 2021
  
  302958c0
- merging two tutorials + fixes · 6f7c9200
  Seyone Chithrananda authored Feb 01, 2021
  
  6f7c9200
Feb 01, 2021
- Merge pull request #2377 from alat-rights/knownIssues · e6cba8ce
  Bharath Ramsundar authored Jan 31, 2021
  e6cba8ce
- Merge pull request #2371 from MiloszGrabski/molgan-featurizer · b5f7242d
  Bharath Ramsundar authored Jan 31, 2021
  b5f7242d
Jan 30, 2021
- docstrings cleanup · 65d29d65
  Milosz Grabski authored Jan 30, 2021
  
  65d29d65
- Formatting fix · 95e906d3
  alat-rights authored Jan 30, 2021
  
  95e906d3
- Added known issues page · 15fd56db
  alat-rights authored Jan 30, 2021
  
  15fd56db
- unittest/docstrings corrections · b558d6e4
  Milosz Grabski authored Jan 29, 2021
  
  b558d6e4
Jan 29, 2021
- Merge pull request #2364 from ncfrey/complex-tutorial · 1d760359
  Nathan Frey authored Jan 29, 2021
  1d760359
- Delete rdkit error msg · 1cdb47f0
  Nathan Frey authored Jan 28, 2021
  
  1cdb47f0
- Update 13_Modeling_Protein_Ligand_Interactions.ipynb · ac90f760
  Nathan Frey authored Jan 28, 2021
  
  ac90f760
- unit tests · 991c987e
  Milosz Grabski authored Jan 28, 2021
  
  991c987e
Jan 28, 2021
- Merge pull request #2356 from peastman/atomic · 6ad808d6
  Peter Eastman authored Jan 27, 2021
  6ad808d6
- Check partial charges for PDB file · 2052146c
  peastman authored Jan 27, 2021
  
  2052146c
- Switched to a different PDB file · d35e3713
  peastman authored Jan 27, 2021
  
  d35e3713
Jan 27, 2021
- unit testing · 41575193
  Milosz Grabski authored Jan 27, 2021
  
  41575193

Admin message

Commits · c194a7b739bf8b98fc74f26b3e2c5393a4dc022b