Commits · 321b3d2a70bcc63c629d4e56f792cd44ac167c75 · Packages / chemical_checker

27 Nov, 2020 4 commits
- corner case where physchem properties are not available, allow nan · 321b3d2a
  Martino Bertoni authored Nov 27, 2020
  
  321b3d2a
- new h5py v3 returns bytes by default · e202582f
  Martino Bertoni authored Nov 27, 2020
  
  e202582f
- more verbose log · 2a1c7268
  Martino Bertoni authored Nov 27, 2020
  
  2a1c7268
- needed dep for reading excel · 5bc60c14
  Martino Bertoni authored Nov 27, 2020
  
  5bc60c14
25 Nov, 2020 15 commits
- script to fetch global signatures · fb07739f
  nsoler authored Nov 25, 2020
  
  fb07739f
- script to fetch global signatures · 49955462
  nsoler authored Nov 25, 2020
  
  49955462
- script BBB · b0c0cfbe
  nsoler authored Nov 25, 2020
  
  b0c0cfbe
- script to fetch global signatures · c7f7dac5
  nsoler authored Nov 25, 2020
  
  c7f7dac5
- script to fetch global signatures · d0cf13e2
  nsoler authored Nov 25, 2020
  
  d0cf13e2
- script to fetch global signatures · 24f4b23d
  nsoler authored Nov 25, 2020
  
  24f4b23d
- script to fetch global signatures · fa08fe2f
  nsoler authored Nov 25, 2020
  
  fa08fe2f
- fix style · 1767e4f6
  Martino Bertoni authored Nov 25, 2020
  
  1767e4f6
- removing unused task, renamed used one · a7e9a814
  Martino Bertoni authored Nov 25, 2020
  
  a7e9a814
- mergefix · ce934c69
  Martino Bertoni authored Nov 25, 2020
  
  ce934c69
- adding final tasks on sign3 · 8fcd6a47
  Martino Bertoni authored Nov 25, 2020
  
  8fcd6a47
- bugfix, still bytes · ca5a5c56
  Martino Bertoni authored Nov 25, 2020
  
  ca5a5c56
- bugfix, set to list · e2e7cb4d
  Martino Bertoni authored Nov 25, 2020
  
  e2e7cb4d
- bugcfix, removed dict generation by mistake · 8b8bc00d
  Martino Bertoni authored Nov 25, 2020
  
  8b8bc00d
- fix bytes keys · 02064bfb
  Martino Bertoni authored Nov 25, 2020
  
  02064bfb
24 Nov, 2020 15 commits
- fixing image binaries path · a855d297
  Martino Bertoni authored Nov 24, 2020
  
  a855d297
- fixing node2vec path in test config · 8c5fb6fd
  Martino Bertoni authored Nov 24, 2020
  
  8c5fb6fd
- safer way to create string h5 datasets · 16fae638
  Martino Bertoni authored Nov 24, 2020
  
  16fae638
- converting bytes to string if keys are bytes · 576e53d8
  Martino Bertoni authored Nov 24, 2020
  
  576e53d8
- fixing test data · 8e5d136a
  Martino Bertoni authored Nov 24, 2020
  
  8e5d136a
- more verbose when skipping molecules in sign0 · 6e6196cc
  Martino Bertoni authored Nov 24, 2020
  
  6e6196cc
- resetting db at end of test · 35ac63f7
  Martino Bertoni authored Nov 24, 2020
  
  35ac63f7
- fixed imports · f1e9e88e
  Martino Bertoni authored Nov 24, 2020
  
  f1e9e88e
- added method to clear a section of a config · 0af48e0b
  Martino Bertoni authored Nov 24, 2020
  
  0af48e0b
- style fixes · 31287f02
  Martino Bertoni authored Nov 24, 2020
  
  31287f02
- added step for predicting universe with signaturizers · 0711aafc
  Martino Bertoni authored Nov 24, 2020
  
  0711aafc
- added more general method to predict from string · 50cd2166
  Martino Bertoni authored Nov 24, 2020
  
  50cd2166
- typo in doc · 1201bbee
  Martino Bertoni authored Nov 24, 2020
  
  1201bbee
- complete refactor of CCPredict class · d51564d8
  Martino Bertoni authored Nov 24, 2020
  
  d51564d8
- added function to get universe inchi · a7bc1b66
  Martino Bertoni authored Nov 24, 2020
  
  a7bc1b66
23 Nov, 2020 1 commit
- fixed parameters · 0c3f2abe
  Martino Bertoni authored Nov 23, 2020
  
  0c3f2abe
19 Nov, 2020 5 commits
- added n2v binaries · 3e5a286d
  Martino Bertoni authored Nov 19, 2020
  
  3e5a286d
- added method to generate cmaps · 0c1d2268
  Martino Bertoni authored Nov 19, 2020
  
  0c1d2268
- bugfix · 7683ff26
  Martino Bertoni authored Nov 19, 2020
  
  7683ff26
- get_global_signature method in cc class · f0332e16
  nsoler authored Nov 19, 2020
  
  f0332e16
- get_global_signature method in cc class · 08b610d3
  nsoler authored Nov 19, 2020
  
  08b610d3