Commits · master · Packages / chemical_checker

25 Jan, 2023 1 commit
- Molset can be initialized with a dataframe directly · f7942d42
  Martino Bertoni authored Jan 25, 2023
  
  f7942d42
20 Jan, 2023 2 commits
- better error messages · 807fd1f4
  Martino Bertoni authored Jan 20, 2023
  
  807fd1f4
- fixed corner case when missing nn, safe handling of conversions dropping invalid molecules · 920d02d3
  Martino Bertoni authored Jan 20, 2023
  
  920d02d3
17 Jan, 2023 3 commits
- adding missing parameter doc · dd3e3435
  Martino Bertoni authored Jan 17, 2023
  
  dd3e3435
- added scaffold annotation, on predict time added a more general approach for neighbors aggregation · 5b97af44
  Martino Bertoni authored Jan 17, 2023
  
  5b97af44
- added function to get scaffold · faab665c
  Martino Bertoni authored Jan 17, 2023
  
  faab665c
10 Jan, 2023 1 commit
- default argument as in sign3 requirements · 352d401d
  Martino Bertoni authored Jan 10, 2023
  
  352d401d
09 Jan, 2023 3 commits
- added section on blacklisting molecules · b04d1a7a
  Martino Bertoni authored Jan 09, 2023
  
  b04d1a7a
- added blacklist option for kNN prediction in Molset · 6274f6b7
  Martino Bertoni authored Jan 09, 2023
  
  6274f6b7
- added option to return sign0 format prediction · 01c24068
  Martino Bertoni authored Jan 09, 2023
  
  01c24068
04 Jan, 2023 2 commits
- updated Molset notobeook · 7e990bec
  Martino Bertoni authored Jan 04, 2023
  
  7e990bec
- fixed returning values · 6df5df4d
  Martino Bertoni authored Jan 04, 2023
  
  6df5df4d
30 Nov, 2022 5 commits
- added feature mapping functions and examples in the notebook · de1cd80e
  Martino Bertoni authored Nov 30, 2022
  
  de1cd80e
- added Molset object notebook example · 6dff518b
  Martino Bertoni authored Nov 30, 2022
  
  6dff518b
- Added Molset object to gather compound information and predictions for small set of comounds · 1df42faf
  Martino Bertoni authored Nov 30, 2022
  
  1df42faf
- adding a default k to avoid memory issues · c579b9e7
  Martino Bertoni authored Nov 30, 2022
  
  c579b9e7
- better error message · 49d246b6
  Martino Bertoni authored Nov 30, 2022
  
  49d246b6
23 Nov, 2022 1 commit
- also save the mapping of proteins' class code to class names · 5d267c19
  Martino Bertoni authored Nov 23, 2022
  
  5d267c19
21 Nov, 2022 1 commit
- fixed lite recipe · 3122693e
  Martino Bertoni authored Nov 21, 2022
  
  3122693e
31 Oct, 2022 1 commit
- increase timeout for image building in CI · 5f0d4b79
  Martino Bertoni authored Oct 31, 2022
  
  5f0d4b79
25 Oct, 2022 6 commits
- fixed jointplot · 7ba3e316
  Martino Bertoni authored Oct 25, 2022
  
  7ba3e316
- hide pubchem from general imports · 96e2b598
  Martino Bertoni authored Oct 25, 2022
  
  96e2b598
- unittest parameters updated · e1949f7f
  Martino Bertoni authored Oct 25, 2022
  
  e1949f7f
- max nr of subsampled dataset in the subsample probabilities is now corretctly parametric · 9a625dfd
  Martino Bertoni authored Oct 25, 2022
  
  9a625dfd
- minor refactorings for interpretability · 76a9d310
  Martino Bertoni authored Oct 25, 2022
  
  76a9d310
- p_self decay separated from the onlysef_notself logic · 3faf7c0c
  Martino Bertoni authored Oct 25, 2022
  
  3faf7c0c
21 Oct, 2022 1 commit
- fix for empty metadatas · 58c6197b
  Martino Bertoni authored Oct 21, 2022
  
  58c6197b
20 Oct, 2022 4 commits
- B1 will also have an explicit preprocess file · daf658df
  Martino Bertoni authored Oct 20, 2022
  
  daf658df
- bugfix, adding missing stadardization · 721b0650
  Martino Bertoni authored Oct 20, 2022
  
  721b0650
- added pubchem resolver for compound names (as second attempt after cactus.nci) · 7b202ecd
  Martino Bertoni authored Oct 20, 2022
  
  7b202ecd
- added converter to from name to inchi · d3b614ea
  Martino Bertoni authored Oct 20, 2022
  
  d3b614ea
19 Oct, 2022 1 commit
- added option to import both H5 and models symlinks, added models metadata · 48d591fd
  Martino Bertoni authored Oct 19, 2022
  
  48d591fd
17 Oct, 2022 2 commits
- fixed import for precumputed triplets in metric learn · 6eeca692
  Martino Bertoni authored Oct 17, 2022
  
  6eeca692
- fixed how to handle symlinks creation · aafeb954
  Martino Bertoni authored Oct 17, 2022
  
  aafeb954
11 Oct, 2022 1 commit
- added triplet plot, minor refactor, docs · 41d2a23f
  Martino Bertoni authored Oct 11, 2022
  
  41d2a23f
07 Oct, 2022 4 commits
- fixing joblib version because of hdbscan errors · dd92e8a8
  Martino Bertoni authored Oct 07, 2022
  
  dd92e8a8
- fixing packaging avoiding installing other dirs · 2a0a9361
  Martino Bertoni authored Oct 07, 2022
  
  2a0a9361
- major refactoring of triplet sampling: separating iterator from sampling, made... · 264f4fea
  Martino Bertoni authored Oct 07, 2022
```
major refactoring of triplet sampling: separating iterator from sampling, made the sampling modular so that we can extend it, first extension is Adria approach which significantly improved B2 sign3-sign0 recapitulation
```
  264f4fea
- fix removing linked folders · 10dddf5f
  Martino Bertoni authored Oct 07, 2022
  
  10dddf5f
14 Sep, 2022 1 commit
- added option to also link models · 12a9a21b
  Martino Bertoni authored Sep 14, 2022
  
  12a9a21b