Commits · 15ab8abc10f86ca576c608dcc3e2535b6127daac · Packages / chemical_checker · GitLab

30 Jan, 2019 8 commits
- Add readme to notebooks dir · 15ab8abc
  Oriol Guitart authored Jan 30, 2019
  
  15ab8abc
- Add first example notebook to help users · ccd69843
  Oriol Guitart authored Jan 30, 2019
  
  ccd69843
- Add the option to pass cluster realted parameters in the hpc method · 925e7aa6
  Oriol Guitart authored Jan 30, 2019
  
  925e7aa6
- Add the download process in the molrepo methods · 085c6125
  Oriol Guitart authored Jan 30, 2019
  
  085c6125
- Add status if status file to get the good submission workflow · 44d2d709
  Oriol Guitart authored Jan 30, 2019
  
  44d2d709
- Add string cast to avoid unicode issues · a8f14d00
  Oriol Guitart authored Jan 30, 2019
  
  a8f14d00
- Add check to make sure the chuncks are not empty · 87738293
  Oriol Guitart authored Jan 30, 2019
  
  87738293
- Update README.md · 9765ee07
  Oriol Guitart authored Jan 30, 2019
  
  9765ee07
29 Jan, 2019 13 commits
- initial cross fit method · 6116e93c
  Martino Bertoni authored Jan 29, 2019
  
  6116e93c
- adding plot comparison functionality, fixed y scaling on some metrics · 678da089
  Martino Bertoni authored Jan 29, 2019
  
  678da089
- fix case where data is used instead of h5 file · e337be62
  Martino Bertoni authored Jan 29, 2019
  
  e337be62
- new method for fetching intersection between signatures · f34bb28d
  Martino Bertoni authored Jan 29, 2019
  
  f34bb28d
- Traintest generation added general case, refactor method name, changed default params · 6d73f156
  Martino Bertoni authored Jan 29, 2019
  
  6d73f156
- save stat file to plot dir not current one · c39d82ab
  Martino Bertoni authored Jan 29, 2019
  
  c39d82ab
- Update README.md - markdown · 6dbfe0a2
  Martino Bertoni authored Jan 29, 2019
  
  6dbfe0a2
- Update README.md · 72e55c3b
  Oriol Guitart authored Jan 29, 2019
  
  72e55c3b
- Update README.md · 5107fb3b
  Oriol Guitart authored Jan 29, 2019
  
  5107fb3b
- change singularity def to add the option of using notebooks · 6251206d
  Oriol Guitart authored Jan 29, 2019
  
  6251206d
- add jupyter to the def file · a24a230b
  Oriol Guitart authored Jan 29, 2019
  
  a24a230b
- Modify csv files to create tables. C3 preprocess script fully working · 7bbc3456
  Oriol Guitart authored Jan 29, 2019
  
  7bbc3456
- Fix hpc mtehod · 11c305c7
  Oriol Guitart authored Jan 29, 2019
  
  11c305c7
28 Jan, 2019 19 commits
- moved conda packages to the top, hdbscan via conda (avoid multiple numpys), better comments · b8e7d0a3
  Martino Bertoni authored Jan 28, 2019
  
  b8e7d0a3
- plot all feat distribution for sign2 · 56caf147
  Martino Bertoni authored Jan 28, 2019
  
  56caf147
- do plot · 0df0eb69
  Martino Bertoni authored Jan 28, 2019
  
  0df0eb69
- added sign2 feature distribution plot · 12aa4465
  Martino Bertoni authored Jan 28, 2019
  
  12aa4465
- renamed plot method · 602c4dc1
  Martino Bertoni authored Jan 28, 2019
  
  602c4dc1
- renamed simple nn generator to stack, added extend generator · a297456a
  Martino Bertoni authored Jan 28, 2019
  
  a297456a
- Capture line and error if anything bad happens during conversion · 559bd55f
  Martino Bertoni authored Jan 28, 2019
  
  559bd55f
- sign2 adanet Multiplot on all mtrics · 00358f0e
  Martino Bertoni authored Jan 28, 2019
  
  00358f0e
- minor fixes on checkpoints · 75fea82d
  Martino Bertoni authored Jan 28, 2019
  
  75fea82d
- added map_sign2_full_hpc to map sign2 to full via HPC · b3bafc46
  Martino Bertoni authored Jan 24, 2019
  
  b3bafc46
- added method to check consistency, added method to map signatures · 3ec02a11
  Martino Bertoni authored Jan 24, 2019
  
  3ec02a11
- plot validation as well · 67b4eba0
  Martino Bertoni authored Jan 24, 2019
  
  67b4eba0
- bugfix: some corner cases ended up out of scope · c7ce85e3
  Martino Bertoni authored Jan 24, 2019
  
  c7ce85e3
- can plot also incomplete results · 48b02968
  Martino Bertoni authored Jan 24, 2019
  
  48b02968
- added check on nr of nodes before n2v, added copy_from method, copy 'mappings' from sign1 · a2435da3
  Martino Bertoni authored Jan 24, 2019
  
  a2435da3
- allow job cluster to rewuest more cpus for node2vec · 79e40c7e
  Martino Bertoni authored Jan 24, 2019
  
  79e40c7e
- bugfix: error when no param is passed · af5c279a
  Martino Bertoni authored Jan 24, 2019
  
  af5c279a
- Change url in test · 7f9089c1
  Oriol Guitart authored Jan 28, 2019
  
  7f9089c1
- First version of C2 preprocess script · c90c4bbf
  Oriol Guitart authored Jan 28, 2019
  
  c90c4bbf