Commits · f207e8ca29f2e96c3cd2228aecddee1e1668e805 · 钟慕尧 / deepchem

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Feb 16, 2021
- unittest/cleanup · f207e8ca
  Milosz Grabski authored Feb 05, 2021
  f207e8ca
- Initial commit · d83befbf
  Milosz Grabski authored Feb 02, 2021
  
  d83befbf
- fixed doctest errors · bec964f5
  Milosz Grabski authored Feb 09, 2021
  
  bec964f5
- examples update · 370b0f12
  Milosz Grabski authored Feb 09, 2021
  
  370b0f12
- fixed examples · 4a9e661b
  Milosz Grabski authored Feb 09, 2021
  
  4a9e661b
- fixed example for MolGANEncoderLayer · ae8be6cf
  Milosz Grabski authored Feb 09, 2021
  
  ae8be6cf
- docstrings fix · 72652d8b
  Milosz Grabski authored Feb 08, 2021
  
  72652d8b
- classes name change · 6441cb2f
  Milosz Grabski authored Feb 08, 2021
  6441cb2f
- MultiGraphConvolution example · a626d8f5
  Milosz Grabski authored Feb 07, 2021
  
  a626d8f5
- GraphAggregation example · 3b466cc2
  Milosz Grabski authored Feb 07, 2021
  
  3b466cc2
- GraphConvolution example · 98625092
  Milosz Grabski authored Feb 07, 2021
  
  98625092
- Encoder example added · 0df754c9
  Milosz Grabski authored Feb 07, 2021
  
  0df754c9
- updated docstrings · 29466145
  Milosz Grabski authored Feb 07, 2021
  
  29466145
- Update molgan_featurizer.py · 7f73791e
  Milosz Grabski authored Feb 06, 2021
  
  7f73791e
- Update molgan_featurizer.py · 86eb315d
  Milosz Grabski authored Feb 06, 2021
  
  86eb315d
- partial mypy fix · 62db1978
  Milosz Grabski authored Feb 06, 2021
  
  62db1978
- typing fix · 475c8599
  Milosz Grabski authored Feb 05, 2021
  
  475c8599
- documentation · cc988223
  Milosz Grabski authored Feb 05, 2021
  
  cc988223
- comments/typing · a09c072a
  Milosz Grabski authored Feb 05, 2021
  
  a09c072a
- unittest/cleanup · fe60eac1
  Milosz Grabski authored Feb 05, 2021
  fe60eac1
- Initial commit · 93b40052
  Milosz Grabski authored Feb 02, 2021
  
  93b40052
- 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
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

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Commits · f207e8ca29f2e96c3cd2228aecddee1e1668e805