Commits · 470638c0152e61982ce6083bf77323e24612a03d · Packages / chemical_checker

18 Aug, 2021 1 commit

preprocess fuction call was missing in case of no input in sign0.fit, added... · 470638c0

Martino Bertoni authored Aug 18, 2021

preprocess fuction call was missing in case of no input in sign0.fit, added call, relocated preprocess function to preprocess class as classmethods

470638c0

17 Aug, 2021 2 commits
- Merge branch 'master' of http://gitlabsbnb.irbbarcelona.org/packages/chemical_checker · 0a1a16a2
  Martina Locatelli authored Aug 17, 2021
  
  0a1a16a2
- Interactive shell for cluster jobs; validation set hierarchy tree bug; tuple... · 0ad86a40
  Martina Locatelli authored Aug 17, 2021
```
Interactive shell for cluster jobs; validation set hierarchy tree bug; tuple of arguments for datasource
```
  0ad86a40
13 Aug, 2021 1 commit
- D1 space pipeline integration · 5b4813b3
  Martina Locatelli authored Aug 13, 2021
  
  5b4813b3
12 Aug, 2021 1 commit
- getting rid of warnings · 33c07f22
  Martino Bertoni authored Aug 12, 2021
  
  33c07f22
11 Aug, 2021 2 commits
- fixed error in producing images · 0fbeb46b
  Martino Bertoni authored Aug 11, 2021
  
  0fbeb46b
- added option to specify steps per epoch, fixed some warnings · f4b15a94
  Martino Bertoni authored Aug 11, 2021
  
  f4b15a94
10 Aug, 2021 6 commits
- SNN redict: first scale then trim · ed8949b3
  Martino Bertoni authored Aug 10, 2021
  
  ed8949b3
- update singularity install section · 9bd4b674
  Martino Bertoni authored Aug 10, 2021
  
  9bd4b674
- removed unused imports · 23ad74f1
  Martino Bertoni authored Aug 10, 2021
  
  23ad74f1
- removed unused functions · 3d36405c
  Martino Bertoni authored Aug 10, 2021
  
  3d36405c
- better check · 93085e37
  Martino Bertoni authored Aug 10, 2021
  
  93085e37
- removed models and features from Nico · feb3e7b7
  Martino Bertoni authored Aug 10, 2021
  
  feb3e7b7
03 Aug, 2021 1 commit
- ubuntu image def file · 475eff35
  Martino Bertoni authored Aug 03, 2021
  
  475eff35
26 Jul, 2021 1 commit
- adding graphviz to system · f04f67f6
  Martino Bertoni authored Jul 26, 2021
  
  f04f67f6
21 Jul, 2021 1 commit
- Update cc_py37.def to integrate D1 space · 36352f09
  Martina Locatelli authored Jul 21, 2021
  
  36352f09
16 Jul, 2021 1 commit
- using previous version of fancyimpute that is not killing numpy · 7d3eb496
  Martino Bertoni authored Jul 16, 2021
  
  7d3eb496
13 Jul, 2021 2 commits
- tansorflowhub was missin · 50c6ab23
  Martino Bertoni authored Jul 13, 2021
  
  50c6ab23
- CC latest update · b8d52f4e
  sbnb-adm authored Jul 13, 2021
  
  b8d52f4e
06 Jul, 2021 1 commit
- removing the memory parameters from slurms.py because of StarLife policy · 865c890f
  Martino Bertoni authored Jul 06, 2021
  
  865c890f
02 Jul, 2021 4 commits
- YAAIM yet another attempt is made · d37e10a6
  Martino Bertoni authored Jul 02, 2021
  
  d37e10a6
- another attempt · 36c1e623
  Martino Bertoni authored Jul 02, 2021
  
  36c1e623
- fixing numpy version · 5208058c
  Martino Bertoni authored Jul 02, 2021
  
  5208058c
- added projection to plot utils · 0a21bb39
  Martino Bertoni authored Jul 02, 2021
  
  0a21bb39
01 Jul, 2021 1 commit
- added 0.0.0.0 ip for jupyter nb, so it be accessible on cluster nodes as well · 4cc70d3e
  Martino Bertoni authored Jul 01, 2021
  
  4cc70d3e
18 Jun, 2021 2 commits
- adding option to run any image · 191973e8
  Martino Bertoni authored Jun 18, 2021
  
  191973e8
- fixing unit-test · 50b3ceb6
  Martino Bertoni authored Jun 18, 2021
  
  50b3ceb6
17 Jun, 2021 7 commits
- added conversion from bytes to string · 6e7e156f
  Martino Bertoni authored Jun 17, 2021
  
  6e7e156f
- added some plotting utilities · e305d708
  Martino Bertoni authored Jun 17, 2021
  
  e305d708
- fixing keras imports again · e41ca48b
  Martino Bertoni authored Jun 17, 2021
  
  e41ca48b
- importing keras from tensorflow · 0dfe7a42
  Martino Bertoni authored Jun 17, 2021
  
  0dfe7a42
- fix missing argument · 4984d062
  Martino Bertoni authored Jun 17, 2021
  
  4984d062
- trying fixing numpy version · 8f30a528
  Martino Bertoni authored Jun 17, 2021
  
  8f30a528
- tensorflow version 2.5.0 introduce a numpy version requirements that conflicts... · adf7fa7a
  Martino Bertoni authored Jun 17, 2021
```
tensorflow version 2.5.0 introduce a numpy version requirements that conflicts with rdkit one, fixing to previous version 2.4.2
```
  adf7fa7a
14 May, 2021 1 commit
- trying differenc conda channel for rdkit, hopefully does not mess with numpy · 482d3c4a
  Martino Bertoni authored May 14, 2021
  
  482d3c4a
12 May, 2021 1 commit
- Update plots.py · 9e0e50ff
  Martino Bertoni authored May 12, 2021
  
  9e0e50ff
20 Apr, 2021 1 commit
- cabextract version not available anymore, updated · e6bb00b4
  Martino Bertoni authored Apr 20, 2021
  
  e6bb00b4
29 Mar, 2021 2 commits
- added targetmate dependecies · 73a5dd46
  Martino Bertoni authored Mar 29, 2021
  
  73a5dd46
- added plot for roc with variable k-neighbors · 597b6c70
  Martino Bertoni authored Mar 29, 2021
  
  597b6c70
18 Mar, 2021 1 commit
- force_redo added as explicit argument · 72484a46
  Martino Bertoni authored Mar 18, 2021
  
  72484a46