Commits · 5dd5abae37d19d866056d6fb874cf2f81df53e59 · Packages / chemical_checker

06 Sep, 2019 6 commits
- fixing conda command · 5dd5abae
  Martino Bertoni authored Sep 06, 2019
  
  5dd5abae
- minor bugfix, speedup, refactor · 180671ec
  Martino Bertoni authored Sep 06, 2019
  
  180671ec
- speedup in AdaNet consensus prediction · 74a4d7fd
  Martino Bertoni authored Sep 06, 2019
  
  74a4d7fd
- fix chunk shape · 4e525523
  Martino Bertoni authored Sep 06, 2019
  
  4e525523
- Update container/singularity/cc_py36.def · 0f221800
  Martino Bertoni authored Sep 06, 2019
  
  0f221800
- Install fpsim2 · d6c9dd9f
  Miquel Duran-Frigola authored Sep 06, 2019
  
  d6c9dd9f
05 Sep, 2019 6 commits
- Merge branch 'master' of http://gitlab.sbnb.org/project-specific-repositories/chemical_checker · 8532c7fb
  Martino Bertoni authored Sep 05, 2019
  
  8532c7fb
- added pred_erro plot for sign3 · 2bdedfd4
  Martino Bertoni authored Sep 05, 2019
  
  2bdedfd4
- making pred_error over ensamble · 762ffc69
  Martino Bertoni authored Sep 05, 2019
  
  762ffc69
- Update README.md · 3026a243
  Miquel Duran-Frigola authored Sep 05, 2019
  
  3026a243
- option to only update novelty values · 705b9902
  Martino Bertoni authored Sep 05, 2019
  
  705b9902
- fixing import · bcc2dad2
  Martino Bertoni authored Sep 05, 2019
  
  bcc2dad2
04 Sep, 2019 9 commits
- fixed confidence plot · feaebb57
  Martino Bertoni authored Sep 04, 2019
  
  feaebb57
- corrected bug in error trainfile writing, fixed minor error on confidence distributions · e90f2d95
  Martino Bertoni authored Sep 04, 2019
  
  e90f2d95
- novelty prediction moved to it's own function allowing retraining · 7d2109d7
  Martino Bertoni authored Sep 04, 2019
  
  7d2109d7
- Universe class adapted · 66fc248f
  Martino Bertoni authored Sep 04, 2019
  
  66fc248f
- cleaned imports, added missing one · 32c6ce0c
  Martino Bertoni authored Sep 04, 2019
  
  32c6ce0c
- TM Chembl class adapted · c22f40fd
  Martino Bertoni authored Sep 04, 2019
  
  c22f40fd
- ChemblDb adapted to CC repo · c06515ee
  Martino Bertoni authored Sep 04, 2019
  
  c06515ee
- disable unittest until is stable · 539903f9
  Martino Bertoni authored Sep 04, 2019
  
  539903f9
- merging targetmate updates from github · a2c906cf
  Martino Bertoni authored Sep 04, 2019
  
  a2c906cf
03 Sep, 2019 17 commits
- better starting point for error estimator · f4f4aa41
  Martino Bertoni authored Sep 03, 2019
  
  f4f4aa41
- fixing prediction input dimension · 4f0109db
  Martino Bertoni authored Sep 03, 2019
  
  4f0109db
- fixing prediction result dimensions · 497a898f
  Martino Bertoni authored Sep 03, 2019
  
  497a898f
- stat file presence determine if calling learn · 2d7a8a3a
  Martino Bertoni authored Sep 03, 2019
  
  2d7a8a3a
- fix missing field in results · 9a0b5a18
  Martino Bertoni authored Sep 03, 2019
  
  9a0b5a18
- do not generate candidates at first iteration · 38522654
  Martino Bertoni authored Sep 03, 2019
  
  38522654
- saving novelty scores, fix compared predictors · a3e7ca35
  Martino Bertoni authored Sep 03, 2019
  
  a3e7ca35
- fixing missing return · a3d1737e
  Martino Bertoni authored Sep 03, 2019
  
  a3d1737e
- initial architechture valid only with ExtendDNNGenerator, small fixes and doc · 9de06b0a
  Martino Bertoni authored Sep 03, 2019
  
  9de06b0a
- fix on deciding to call learn_error · db755ef2
  Martino Bertoni authored Sep 03, 2019
  
  db755ef2
- bugfix in saving error matrix · bcccdaba
  Martino Bertoni authored Sep 03, 2019
  
  bcccdaba
- skip check on error evaluator being ready · 56968ca1
  Martino Bertoni authored Sep 03, 2019
  
  56968ca1
- added novelty modelling via LocalOutlierFactor · 7440b29d
  Martino Bertoni authored Sep 03, 2019
  
  7440b29d
- added pred_error to sign3 error plot · 4cc4b365
  Martino Bertoni authored Sep 03, 2019
  
  4cc4b365
- added error estimator based on space availability with comparison to LR and... · 11690f99
  Martino Bertoni authored Sep 03, 2019
```
added error estimator based on space availability with comparison to LR and RF, confidence as goemetric mean of error_pred stddev and intensity
```
  11690f99
- remove over verbose debug output · 5b798091
  Martino Bertoni authored Sep 03, 2019
  
  5b798091
- reduced number of shuffles, that heavily affects memory without affecting performance · 96bde053
  Martino Bertoni authored Aug 30, 2019
  
  96bde053
30 Aug, 2019 1 commit
- Add graphconv new tool · 0d93d352
  Oriol Guitart authored Aug 30, 2019
  
  0d93d352
28 Aug, 2019 1 commit
- fixed plot funcs · 2cfa26c4
  Martino Bertoni authored Aug 28, 2019
  
  2cfa26c4