Commits · 28db8a6e377a41977b7e0d61387cfbc131626fef · Packages / chemical_checker · GitLab

19 Oct, 2021 4 commits
- integrating TargeMate dependencies · 28db8a6e
  Martino Bertoni authored Oct 19, 2021
  
  28db8a6e
- less spacing in diagnostics · debac366
  Martino Bertoni authored Oct 19, 2021
  
  debac366
- Merge branch 'master' of http://gitlabsbnb.irbbarcelona.org/packages/chemical_checker · 6bff1b15
  ptorren authored Oct 19, 2021
  
  6bff1b15
- Update TargetMate · 5dfbd491
  ptorren authored Oct 19, 2021
  
  5dfbd491
18 Oct, 2021 7 commits
- fixed how diagnostic pass arguments · 341c6fb3
  Martino Bertoni authored Oct 18, 2021
  
  341c6fb3
- removed diagnosis call · 5ca78281
  Martino Bertoni authored Oct 18, 2021
  
  5ca78281
- better log in subsampling · 4853ecc5
  Martino Bertoni authored Oct 18, 2021
  
  4853ecc5
- fixed how diagnostic is called · 296ef9b8
  Martino Bertoni authored Oct 18, 2021
  
  296ef9b8
- fixed diagnostic plot layout, remove y label when is density · 82b65bd0
  Martino Bertoni authored Oct 18, 2021
  
  82b65bd0
- added diagnostic random seed and clear method · f029e99c
  Martino Bertoni authored Oct 18, 2021
  
  f029e99c
- bugfix in logging · bb16e524
  Martino Bertoni authored Oct 18, 2021
  
  bb16e524
15 Oct, 2021 5 commits
- Small fixes to Diagnostics · 30bf8482
  Martina Locatelli authored Oct 15, 2021
  
  30bf8482
- also LSI has kwargs · 660b5065
  Martino Bertoni authored Oct 15, 2021
  
  660b5065
- fixing Sanitizer init args · b4201fe3
  Martino Bertoni authored Oct 15, 2021
  
  b4201fe3
- removed sanitizer from predict · 88e53a2c
  Martino Bertoni authored Oct 15, 2021
  
  88e53a2c
- fixed sign0 arguments · d31b00f4
  Martino Bertoni authored Oct 15, 2021
  
  d31b00f4
14 Oct, 2021 15 commits
- optimization of diagnostic plot · 89d1e942
  Martino Bertoni authored Oct 14, 2021
  
  89d1e942
- fix logging · d44a8498
  Martino Bertoni authored Oct 14, 2021
  
  d44a8498
- sign3 molset check · 33539ecb
  Martino Bertoni authored Oct 14, 2021
  
  33539ecb
- minor log fixes · 0c783427
  Martino Bertoni authored Oct 14, 2021
  
  0c783427
- simpler log by default, extended formal only for DEBUG level · 96a7ed51
  Martino Bertoni authored Oct 14, 2021
  
  96a7ed51
- fixed node2vec logging · e8d51234
  Martino Bertoni authored Oct 14, 2021
  
  e8d51234
- fixed signature specific checks · 75942a3b
  Martino Bertoni authored Oct 14, 2021
  
  75942a3b
- fixed signature specific checks · 95b1122a
  Martino Bertoni authored Oct 14, 2021
  
  95b1122a
- two option for completing sign3 universe, full or fast · 972b66e4
  Martino Bertoni authored Oct 14, 2021
  
  972b66e4
- added clear_all method · b163edc1
  Martino Bertoni authored Oct 14, 2021
  
  b163edc1
- make filtered copy now is memory safe · c4363156
  Martino Bertoni authored Oct 14, 2021
  
  c4363156
- handling errors with invalid inchikeys · d2946f14
  Martino Bertoni authored Oct 14, 2021
  
  d2946f14
- addind tmp path argument for completing universe at sign3 step · 7e94082c
  Martino Bertoni authored Oct 13, 2021
  
  7e94082c
- removing missing variable · d8c932bc
  Martino Bertoni authored Oct 13, 2021
  
  d8c932bc
- Sign0 fit method parametrization; small fixes to diagnostics tasks · b0eec7cb
  mlocatelli authored Oct 14, 2021
  
  b0eec7cb
08 Oct, 2021 6 commits
- Preprocess save_output: fixing error in create_dataset · 001b0c2b
  Martina Locatelli authored Oct 08, 2021
  
  001b0c2b
- Merge branch 'master' of http://gitlabsbnb.irbbarcelona.org/packages/chemical_checker · 65ff5a39
  Martina Locatelli authored Oct 08, 2021
  
  65ff5a39
- adapted to pass kwargs correctly to sign2 · f92ac79e
  Martino Bertoni authored Oct 08, 2021
  
  f92ac79e
- moved parameters to fit kwargs · 8dfbcf5f
  Martino Bertoni authored Oct 08, 2021
  
  8dfbcf5f
- metric learning to false by default · 8fa3391c
  Martino Bertoni authored Oct 08, 2021
  
  8fa3391c
- minor log fix · 1c41a8e9
  Martino Bertoni authored Oct 08, 2021
  
  1c41a8e9
07 Oct, 2021 3 commits
- Merge branch 'master' of http://gitlabsbnb.irbbarcelona.org/packages/chemical_checker · 1bfdecff
  Martina Locatelli authored Oct 07, 2021
  
  1bfdecff
- Reducing max_features parameter to 10000; small preprocess fix · 62a783a6
  Martina Locatelli authored Oct 07, 2021
  
  62a783a6
- passing arguments to classes used in sign1.fit · 61c80cea
  Martino Bertoni authored Oct 07, 2021
  
  61c80cea