Commits · aa046d27e56e83478b149093b3b3121aaf58e7f3 · 钟慕尧 / deepchem

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Mar 14, 2017
- Add Dockerfile · aa046d27
  John Chodera authored Mar 13, 2017
  
  aa046d27
Mar 11, 2017
- Merge pull request #460 from lilleswing/441-no-babel-cr · 3bd2083a
  Bharath Ramsundar authored Mar 10, 2017
  3bd2083a
- Merge pull request #461 from peastman/checkpoint · f30dd679
  Bharath Ramsundar authored Mar 10, 2017
  f30dd679
- Trying to make yapf happy · ebc86176
  Peter Eastman authored Mar 10, 2017
  
  ebc86176
- Merge pull request #454 from miaecle/molnet · 8cf6fc06
  Bharath Ramsundar authored Mar 10, 2017
  8cf6fc06
- Added option for checkpoint interval · aa9dd8b4
  Peter Eastman authored Mar 10, 2017
  
  aa9dd8b4
Mar 10, 2017
- bug fixing · 770cca00
  miaecle authored Mar 09, 2017
  
  770cca00
- 441 No Babel: Remove All Open Babel Dependencies · 763f8721
  leswing authored Mar 09, 2017
  763f8721
- fix for failure · d09358f8
  miaecle authored Mar 09, 2017
  
  d09358f8
- Merge pull request #459 from peastman/pcba · cada73f0
  Bharath Ramsundar authored Mar 09, 2017
  cada73f0
- Fixed broken PCBA example · 64072689
  Peter Eastman authored Mar 09, 2017
  
  64072689
- fix style · a6ee1e5f
  miaecle authored Mar 09, 2017
  
  a6ee1e5f
- test modification · 9290c70e
  miaecle authored Mar 09, 2017
  
  9290c70e
- Merge pull request #452 from XericZephyr/readme_pdbfixer · 415aebad
  Bharath Ramsundar authored Mar 09, 2017
  415aebad
- style fixing · 5e3f001f
  miaecle authored Mar 09, 2017
  
  5e3f001f
- unit test for molnet · 2b8191d9
  miaecle authored Mar 09, 2017
  
  2b8191d9
- Change pdbfixer to conda install. · 95ec603c
  Zheng Xu authored Mar 09, 2017
  
  95ec603c
Mar 09, 2017
- n_features initialization · 2f83f641
  miaecle authored Mar 08, 2017
  
  2f83f641
- quick fix for dc->deepchem · ca8d89df
  miaecle authored Mar 08, 2017
  
  ca8d89df
- Update instruction index. · 3c4028cf
  Zheng Xu authored Mar 08, 2017
  
  3c4028cf
- Add openmm and pdbfixer installation instruction. · 64a5b367
  Zheng Xu authored Mar 08, 2017
  
  64a5b367
- Merge pull request #448 from ktaneishi/bt_gcv · c860937b
  Bharath Ramsundar authored Mar 08, 2017
  c860937b
- Merge branch 'master' of https://github.com/deepchem/deepchem into bt_gcv · 30e02285
  ktaneishi authored Mar 09, 2017
  
  30e02285
- remove with g.as_default() lines since these are not required no longer. · 038d5cb0
  ktaneishi authored Mar 09, 2017
  038d5cb0
- Merge pull request #449 from peastman/onehot · 9eca0d40
  Bharath Ramsundar authored Mar 08, 2017
  9eca0d40
- Ran yapf to adjust formatting · 937ed59e
  Peter Eastman authored Mar 08, 2017
  
  937ed59e
- Merge pull request #447 from miaecle/molnet · 875e0590
  Bharath Ramsundar authored Mar 08, 2017
  875e0590
- Optimized one hot encoding · 03bca48f
  Peter Eastman authored Mar 08, 2017
  
  03bca48f
- style fixing · 1556fe10
  miaecle authored Mar 08, 2017
  
  1556fe10
Mar 08, 2017
- fix new GraphConv methods' arguments bug. · e704aa98
  ktaneishi authored Mar 08, 2017
  
  e704aa98
- debugging · 15b15d1c
  miaecle authored Mar 08, 2017
  
  15b15d1c
- style change · 7efa6437
  miaecle authored Mar 08, 2017
  
  7efa6437
- little fix · 3edcd2fc
  miaecle authored Mar 08, 2017
  
  3edcd2fc
- molnet first draft · 9a69c6fd
  miaecle authored Mar 08, 2017
  
  9a69c6fd
- Merge remote-tracking branch 'remotes/origin/master' into momlnet · 9bed010b
  miaecle authored Mar 08, 2017
  
  9bed010b
- adding raw featurizer · a85d57f1
  miaecle authored Mar 08, 2017
  
  a85d57f1
- Merge pull request #440 from lilleswing/RdkitGridFeaturizer-cr2 · d77ccf9b
  Bharath Ramsundar authored Mar 07, 2017
  d77ccf9b
- Merge pull request #443 from joegomes/hopv2 · 7fe2b751
  Bharath Ramsundar authored Mar 07, 2017
  7fe2b751
- reconstruct molnet structure · 297eff9d
  miaecle authored Mar 07, 2017
  
  297eff9d
- Added HOPV dataset and models · 8e2caa31
  joegomes authored Mar 07, 2017
  
  8e2caa31

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Commits · aa046d27e56e83478b149093b3b3121aaf58e7f3