Commits · 1e810c94993ffe5c8442e926d269267fa0b21c32 · 钟慕尧 / deepchem

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Feb 24, 2021
- First cut at atomic conv fix · 1e810c94
  Bharath Ramsundar authored Jan 26, 2021
  
  1e810c94
- Merge pull request #2409 from ncfrey/psc-version-fix · 8f688953
  Nathan Frey authored Feb 23, 2021
  8f688953
Feb 23, 2021
- trying version fix · 4cc6aea6
  Nathan Frey authored Feb 23, 2021
  
  4cc6aea6
Feb 20, 2021
- Merge pull request #2402 from peastman/dtype · 458b2911
  Bharath Ramsundar authored Feb 19, 2021
  458b2911
Feb 19, 2021
- Merge pull request #2287 from VIGNESHinZONE/lcnn-dataset · b9dc469e
  Bharath Ramsundar authored Feb 18, 2021
  b9dc469e
Feb 18, 2021
- Do not force dtypes to be 'object' · 048a4848
  peastman authored Feb 17, 2021
  
  048a4848
Feb 16, 2021
- Merge pull request #2380 from ncfrey/gnina-support · 6956e1d0
  Bharath Ramsundar authored Feb 15, 2021
  6956e1d0
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
- adding SineCoulombMatrix · 3b677811
  VIGNESHinZONE authored Feb 15, 2021
  
  3b677811
- Fixing Pymatgen import error and docstrings · 60e3f0d9
  VIGNESHinZONE authored Feb 14, 2021
  
  60e3f0d9
Feb 14, 2021
- Merge branch 'master' into lcnn-dataset · 6a535bac
  VIGNESHinZONE authored Feb 13, 2021
  
  6a535bac
- Fixed docstrings and removed test functions · 867f0aab
  VIGNESHinZONE authored Feb 13, 2021
  
  867f0aab
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
- Fixing the Doctest · 4eb804f9
  VIGNESHinZONE authored Feb 04, 2021
  
  4eb804f9
- Merge branch 'master' into lcnn-dataset · 78259eb9
  VIGNESHinZONE authored Feb 04, 2021
  
  78259eb9
- 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
- fixing merge conflicts · a53bd1b3
  VIGNESHinZONE authored Feb 02, 2021
  
  a53bd1b3
- 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

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Commits · 1e810c94993ffe5c8442e926d269267fa0b21c32