Commits · 9c48d7ed426f97e712d2e02e17ed2e40eb13eb47 · Packages / chemical_checker · GitLab

15 Apr, 2019 3 commits
- Improve notebook and remove unused steps · 9c48d7ed
  Oriol Guitart authored Apr 15, 2019
  
  9c48d7ed
- can pass palette to plot function · 982b8af9
  Martino Bertoni authored Apr 15, 2019
  
  982b8af9
- better function to predict online, capping to a maximum number of samples · eee183e4
  Martino Bertoni authored Apr 15, 2019
  
  eee183e4
12 Apr, 2019 6 commits
- added method to avoit loading neural network parameters multiple times · f7f07a57
  Martino Bertoni authored Apr 12, 2019
  
  f7f07a57
- added online predict method to avoid memory drain at predict time · 318f4dec
  Martino Bertoni authored Apr 12, 2019
  
  318f4dec
- plot taking hue order as parameter · 7d37dc9a
  Martino Bertoni authored Apr 12, 2019
  
  7d37dc9a
- better ordering for plot · 987a979c
  Martino Bertoni authored Apr 12, 2019
  
  987a979c
- bugfix, when only the space -self is available this caused errors · f70b6d20
  Martino Bertoni authored Apr 12, 2019
  
  f70b6d20
- Remove the dataset dependency in sign1. Now, discrete paramter is passed also... · 71080d9b
  Oriol Guitart authored Apr 12, 2019
```
Remove the dataset dependency in sign1. Now, discrete paramter is passed also to the object construction
```
  71080d9b
11 Apr, 2019 13 commits
- saving external predictor prediction to file · 4c13b3f3
  Martino Bertoni authored Apr 11, 2019
  
  4c13b3f3
- signature1 need information about the dataset from the db · 180feac8
  Martino Bertoni authored Apr 11, 2019
  
  180feac8
- The dataset passed to initialize a signature is by default the dataset code · 60261214
  Martino Bertoni authored Apr 11, 2019
  
  60261214
- damn tqdm removed · ea9151a5
  Martino Bertoni authored Apr 11, 2019
  
  ea9151a5
- Add help text · d009e92b
  Oriol Guitart authored Apr 11, 2019
  
  d009e92b
- Comment development option · 04cddf6a
  Oriol Guitart authored Apr 11, 2019
  
  04cddf6a
- fixed stash · 52b31878
  Martino Bertoni authored Apr 11, 2019
  
  52b31878
- added function to query inchikey inchi pairs · 4f87737e
  Martino Bertoni authored Apr 11, 2019
  
  4f87737e
- plot function adapted · 30b1186b
  Martino Bertoni authored Apr 11, 2019
  
  30b1186b
- include self by default · 09ccc560
  Martino Bertoni authored Apr 11, 2019
  
  09ccc560
- updatedsetup and run scripts, adapted cc-full definition file · e5510cdb
  Martino Bertoni authored Apr 11, 2019
  
  e5510cdb
- Move methods to utils module · 7d58f27c
  Oriol Guitart authored Apr 11, 2019
  
  7d58f27c
- Add Template for preprocess script · cb3b98f2
  Oriol Guitart authored Apr 11, 2019
  
  cb3b98f2
10 Apr, 2019 5 commits
- Change setup to allow development mode · d284a498
  Oriol Guitart authored Apr 10, 2019
  
  d284a498
- readme needed some updates, added working from laptop and add package sections · c32361ce
  Martino Bertoni authored Apr 10, 2019
  
  c32361ce
- added singularity version control · e67f8888
  Martino Bertoni authored Apr 10, 2019
  
  e67f8888
- provide packages in lite singularity image, testing the package installation... · ffc5a242
  Martino Bertoni authored Apr 10, 2019
```
provide packages in lite singularity image, testing the package installation is done after deploying it to devpi
```
  ffc5a242
- issue #67 : limiting matplotlib version <3.0, removing expliciting dependencies installs · 65501616
  Martino Bertoni authored Apr 10, 2019
  
  65501616
09 Apr, 2019 5 commits
- fixing small change in faiss kmeans args · f792c71a
  Martino Bertoni authored Apr 09, 2019
  
  f792c71a
- fixing small change in faiss kmeans args · 11b9648c
  Martino Bertoni authored Apr 09, 2019
  
  11b9648c
- fixing adanet version · 6421850f
  Martino Bertoni authored Apr 09, 2019
  
  6421850f
- removing conda update not needed · fe4b88d5
  Martino Bertoni authored Apr 09, 2019
  
  fe4b88d5
- forcing adanet install to version 0.5.0 since upgrading it creates issues with numpy · 95d7c1a8
  Martino Bertoni authored Apr 09, 2019
  
  95d7c1a8
08 Apr, 2019 1 commit
- removing unused sbnb packages · 239f08fc
  Martino Bertoni authored Apr 08, 2019
  
  239f08fc
05 Apr, 2019 7 commits
- added function to est parameters submitting jobs, moved subsampling function out of class · 7af52b36
  Martino Bertoni authored Apr 05, 2019
  
  7af52b36
- sign3 from full not reference · f5940a04
  Martino Bertoni authored Apr 05, 2019
  
  f5940a04
- moved here subsempling function, added comparison to signle space based prediction · b3f93d82
  Martino Bertoni authored Apr 05, 2019
  
  b3f93d82
- added suffix for experimeting, include_self to use the sign itself · b2328d5b
  Martino Bertoni authored Apr 05, 2019
  
  b2328d5b
- performance function update, now saving 1 row per componen · c2e6e151
  Martino Bertoni authored Apr 05, 2019
  
  c2e6e151
- changed train_step calculation logic, additional parameters · 5b5d0615
  Martino Bertoni authored Apr 05, 2019
  
  5b5d0615
- Now requires input shape, added NaN masking layer · 68d1e441
  Martino Bertoni authored Apr 05, 2019
  
  68d1e441