Commits · bc315d59c91c8d7c03cf63b27ad1d703bacb54ea · Packages / chemical_checker

18 Jan, 2021 21 commits
- faiss from pip instad of conda · bc315d59
  Martino Bertoni authored Jan 18, 2021
  
  bc315d59
- updated to tf2.3 · 2df20b03
  Martino Bertoni authored Jan 18, 2021
  
  2df20b03
- tuned sign3 params · 9fc2c2c6
  Martino Bertoni authored Jan 18, 2021
  
  9fc2c2c6
- reverted to h5py2 syntax · 04c3ece5
  Martino Bertoni authored Jan 18, 2021
  
  04c3ece5
- sharing the generator to avoid reading matrix in memory too many times · 1e0141b3
  Martino Bertoni authored Jan 07, 2021
  
  1e0141b3
- if confidence is not trained, train it · 6f209b99
  Martino Bertoni authored Jan 07, 2021
  
  6f209b99
- added try except on plotting · ff56799f
  Martino Bertoni authored Jan 07, 2021
  
  ff56799f
- h5py fix, mask as indeces not bools · 780cf1da
  Martino Bertoni authored Jan 04, 2021
  
  780cf1da
- avoid reading whole matrix everytime in find_lr · f2240ab5
  Martino Bertoni authored Jan 04, 2021
  
  f2240ab5
- h5py fix now masks must be indexes · b32b700b
  Martino Bertoni authored Jan 04, 2021
  
  b32b700b
- saving niverse inchi to inchikey mapping · b10a3255
  Martino Bertoni authored Jan 04, 2021
  
  b10a3255
- saving opt_t if not aleady saved · 991892c3
  Martino Bertoni authored Jan 04, 2021
  
  991892c3
- lazy loading of opt_t · 2294e853
  Martino Bertoni authored Jan 04, 2021
  
  2294e853
- major fix and speedup · f5c69b8b
  Martino Bertoni authored Dec 30, 2020
  
  f5c69b8b
- we dont want to load the module along with cc objects · d4c8166f
  Martino Bertoni authored Dec 30, 2020
  
  d4c8166f
- returns tring not bytes · 35892fee
  Martino Bertoni authored Dec 30, 2020
  
  35892fee
- implemented simple check for veridicity of neigbors distances · 18e1beb7
  Martino Bertoni authored Dec 29, 2020
  
  18e1beb7
- loading sign1 to get opt_t only when fitting · 44f747f8
  Martino Bertoni authored Dec 29, 2020
  
  44f747f8
- added validity check for reference-full mappings · fc65e770
  Martino Bertoni authored Dec 29, 2020
  
  fc65e770
- bugfix this line caused the reference of A5 D2 D4 (continous) to be scaled two times · 29b5891d
  Martino Bertoni authored Dec 29, 2020
  
  29b5891d
- added fixme note, simpler condition · 5e86d627
  Martino Bertoni authored Dec 29, 2020
  
  5e86d627
16 Jan, 2021 1 commit
- install jupyter via Conda otherwise error · fa4e6716
  nsoler authored Jan 16, 2021
  
  fa4e6716
23 Dec, 2020 5 commits
- added task to export signaturizers · 309cf833
  Martino Bertoni authored Dec 23, 2020
  
  309cf833
- fix wrong function for task · 4efc70de
  Martino Bertoni authored Dec 23, 2020
  
  4efc70de
- adding import at begining of pipeline · 1c7c138a
  Martino Bertoni authored Dec 23, 2020
  
  1c7c138a
- added missing package · 0531e3ba
  Martino Bertoni authored Dec 23, 2020
  
  0531e3ba
- fix setup paths · 9a9bb4d5
  Martino Bertoni authored Dec 23, 2020
  
  9a9bb4d5
22 Dec, 2020 7 commits
- fix missing package · cf0dadbb
  Martino Bertoni authored Dec 22, 2020
  
  cf0dadbb
- fix unit test value · 500bfdac
  Martino Bertoni authored Dec 22, 2020
  
  500bfdac
- simplified dependencies, removed redundant definition file · 85999fb6
  Martino Bertoni authored Dec 22, 2020
  
  85999fb6
- computing QED using rdkit · 186cf0a0
  Martino Bertoni authored Dec 22, 2020
  
  186cf0a0
- removed dependency from private package · 44f1a4c9
  Martino Bertoni authored Dec 22, 2020
  
  44f1a4c9
- fetching metric from neig for both obs and pred · 0812cf8b
  Martino Bertoni authored Dec 22, 2020
  
  0812cf8b
- added alpha as kwarg · fda73a45
  Martino Bertoni authored Dec 22, 2020
  
  fda73a45
18 Dec, 2020 6 commits
- removing unused task · d706d2fb
  Martino Bertoni authored Dec 18, 2020
  
  d706d2fb
- there might be repetition that we skip · a7f353e8
  Martino Bertoni authored Dec 18, 2020
  
  a7f353e8
- features of same spaces are also keeping a (1) or (-1) along with uniprot... · 71d5b3fc
  Martino Bertoni authored Dec 18, 2020
```
features of same spaces are also keeping a (1) or (-1) along with uniprot code, we have to remove it
```
  71d5b3fc
- 2 digit precision in Mw · 4b78a891
  Martino Bertoni authored Dec 17, 2020
  
  4b78a891
- forcing using only 1 core per job · 5636a0a0
  Martino Bertoni authored Dec 17, 2020
  
  5636a0a0
- Mw ro5 and qed score are taken from sign0 A5, but the position of features is... · bcc07427
  Martino Bertoni authored Dec 17, 2020
```
Mw ro5 and qed score are taken from sign0 A5, but the position of features is not fixed anymore, getting correct indeces
```
  bcc07427