Commits · 9b0afeeed0590789fe5841a1e52c9cdf6cdfc288 · 钟慕尧 / deepchem

Browse files

Oct 09, 2017
- deal with indices outside of the box in RdkitGridFeaturizer._voxelize · 9b0afeee
  marta-sd authored Oct 09, 2017
  
  9b0afeee
- corrected docstring and removed unused variable in featurize_binding_pocket_ecfp · b5feed9c
  marta-sd authored Oct 09, 2017
  
  b5feed9c
- tests for bug-fixes + cosmetic changes · c78bd74b
  marta-sd authored Oct 09, 2017
  
  c78bd74b
- FIX: removed abs from convert_atom_to_voxel and added a warning if coords are... · 09338e30
  marta-sd authored Oct 09, 2017
  09338e30
- FIX: use rdkit instead of ob in compute_charge_dictionary · f6189a43
  marta-sd authored Oct 09, 2017
  
  f6189a43
- more tests (splif + converting coords to voxels) · eff3a5fa
  marta-sd authored Oct 09, 2017
  
  eff3a5fa
Oct 08, 2017
- Merge pull request #871 from miguelroboso/master · 6ed01422
  Bharath Ramsundar authored Oct 07, 2017
  6ed01422
Oct 07, 2017
- Set model_dir before restoring tensorgraph in load_from_dir · 29d601a7
  michele donato authored Oct 06, 2017
  
  29d601a7
- Merge pull request #868 from marta-sd/RGF_tests · 98eba0bb
  Bharath Ramsundar authored Oct 06, 2017
  98eba0bb
- Merge pull request #869 from Dgelemi/continue_replacing_tar_call · 64ebabbb
  Bharath Ramsundar authored Oct 06, 2017
  64ebabbb
- yapf · 03cff8d0
  Jérémy authored Oct 06, 2017
  
  03cff8d0
Oct 06, 2017
- Replace tar call by python function from deepchem.utils · 4496dd63
  Jérémy authored Oct 06, 2017
  
  4496dd63
- deal with py2/py3 integers + change formatting in tests · 77ece2a4
  marta-sd authored Oct 06, 2017
  
  77ece2a4
- FIX: formatting in tested module · d3c6a575
  marta-sd authored Oct 06, 2017
  
  d3c6a575
- better random string generation and more tests (ecfp and splif) · fd06a6b2
  marta-sd authored Oct 06, 2017
  
  fd06a6b2
- check if returned obejcts have correct types · 936ea60c
  marta-sd authored Oct 06, 2017
  
  936ea60c
Oct 05, 2017
- tests for several functions defined in rdkit_grid_featurizer · 7a53caec
  marta-sd authored Oct 05, 2017
  
  7a53caec
- FIX: removed dots from file formats in get_ligand_filetype · 1567da22
  marta-sd authored Oct 05, 2017
  
  1567da22
Oct 03, 2017
- Merge pull request #855 from peastman/submodel · f27a3fdf
  Bharath Ramsundar authored Oct 03, 2017
  f27a3fdf
- Merge pull request #860 from lilleswing/858-badweave · 2745d99d
  Bharath Ramsundar authored Oct 03, 2017
  2745d99d
- More attempts at fixing tests · babd9621
  peastman authored Oct 02, 2017
  
  babd9621
- Merge branch 'master' into submodel · 85568f87
  peastman authored Oct 02, 2017
  
  85568f87
- Merge branch 'master' into 858-badweave · 5f1e2eb3
  leswing authored Oct 02, 2017
  
  5f1e2eb3
- Trying to correct merge · c0ecc4dc
  peastman authored Oct 02, 2017
  
  c0ecc4dc
- Merge pull request #839 from proteneer/ani_trans_int · 64d3ba49
  Bharath Ramsundar authored Oct 02, 2017
  64d3ba49
- Merge branch 'master' into submodel · 95b30f86
  peastman authored Oct 02, 2017
  
  95b30f86
- Fixed error in Python 2 · 1b418b30
  peastman authored Oct 02, 2017
  
  1b418b30
- yapf and cleanup · 74414af3
  Yutong Zhao authored Oct 02, 2017
  
  74414af3
- Fixed failing test case · ac3e86e8
  peastman authored Oct 02, 2017
  
  ac3e86e8
- Fix numerical problems with gradient by adding a very small delta · be07198b
  Yutong Zhao authored Oct 02, 2017
  
  be07198b
- Fix Tests · 003c685c
  leswing authored Oct 02, 2017
  
  003c685c
- Try documentation again · 3f3ec446
  leswing authored Oct 02, 2017
  
  3f3ec446
Oct 02, 2017
- Documentation on Layer Splitter · d3dc29fa
  leswing authored Oct 02, 2017
  
  d3dc29fa
Sep 30, 2017
- Created CGAN example · 0ad056ff
  peastman authored Sep 29, 2017
  
  0ad056ff
- Remove non-existant imports · bb1a590f
  leswing authored Sep 29, 2017
  
  bb1a590f
- Created Divide layer · a03a6328
  peastman authored Sep 29, 2017
  
  a03a6328
- GOGO · 9a459f34
  leswing authored Sep 29, 2017
  
  9a459f34
- Fix more tests · ef5bea10
  Yutong Zhao authored Sep 29, 2017
  
  ef5bea10
- Merge branch 'master' into 858-badweave · b1700271
  leswing authored Sep 29, 2017
  
  b1700271
- Fix test_overfit · 0f3a46f8
  Yutong Zhao authored Sep 29, 2017
  
  0f3a46f8

Admin message

Commits · 9b0afeeed0590789fe5841a1e52c9cdf6cdfc288