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prfrl
/
Rxitect
connected to https://github.com/prfrl/Rxitect.git

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  1. schema: '2.0'
    2. 

  2. stages:
    3. 

  3.   generate_smiles_corpora:
    4. 

  4.     cmd: python src/rxitect/features/generate_smiles_corpora.py
    5. 

  5.     deps:
    6. 

  6.     - path: data/raw/chembl_26.sdf.gz
    7. 

  7.       md5: 8156f2eed8d99a2da750f912eabb341e
    8. 

  8.       size: 614155582
    9. 

  9.     - path: data/raw/ligand_raw.tsv
    10. 

  10.       md5: 7e6bcb0bbfd8b250d41330038576caf4
    11. 

  11.       size: 40763001
    12. 

  12.     outs:
    13. 

  13.     - path: data/processed/smiles_chembl_corpus.txt
    14. 

  14.       md5: 997d5118fd6cdb04ac531ee08bf78074
    15. 

  15.       size: 243967196
    16. 

  16.     - path: data/processed/smiles_ligand_corpus.txt
    17. 

  17.       md5: e7c34e6cfa44c8e09666b6bc4c8ffc5f
    18. 

  18.       size: 4128581
    19. 

  19.     - path: data/processed/smiles_voc.txt
    20. 

  20.       md5: afe796dc6e011113442de00c075594cb
    21. 

  21.       size: 345
    22. 

  22.   featurization:
    23. 

  23.     cmd: python src/rxitect/features/featurize_selfies.py
    24. 

  24.     deps:
    25. 

  25.     - path: data/processed/smiles_chembl_corpus.txt
    26. 

  26.       md5: 997d5118fd6cdb04ac531ee08bf78074
    27. 

  27.       size: 243967196
    28. 

  28.     - path: data/processed/smiles_ligand_corpus.txt
    29. 

  29.       md5: e7c34e6cfa44c8e09666b6bc4c8ffc5f
    30. 

  30.       size: 4128581
    31. 

  31.     outs:
    32. 

  32.     - path: data/processed/selfies_chembl_corpus.csv
    33. 

  33.       md5: 4867a47252337aa315e9ff12c60d1f48
    34. 

  34.       size: 837637828
    35. 

  35.     - path: data/processed/selfies_ligand_corpus.csv
    36. 

  36.       md5: 124518d252db89ce389293e8d41d14e5
    37. 

  37.       size: 14569683
    38. 

  38.     - path: data/processed/selfies_voc.txt
    39. 

  39.       md5: 9976764674593394b756ef6e5c459080
    40. 

  40.       size: 552
    41. 

  41.   pretrain_selfies_lstm:
    42. 

  42.     cmd: python src/rxitect/training/pretrain_selfies_rnn.py
    43. 

  43.     deps:
    44. 

  44.     - path: data/processed/selfies_chembl_corpus.csv
    45. 

  45.       md5: 4867a47252337aa315e9ff12c60d1f48
    46. 

  46.       size: 837637828
    47. 

  47.     - path: data/processed/selfies_ligand_corpus.csv
    48. 

  48.       md5: 124518d252db89ce389293e8d41d14e5
    49. 

  49.       size: 14569683
    50. 

  50.     - path: data/processed/selfies_voc.txt
    51. 

  51.       md5: 9976764674593394b756ef6e5c459080
    52. 

  52.       size: 552
    53. 

  53.     outs:
    54. 

  54.     - path: models/pretrained_selfies_rnn.ckpt
    55. 

  55.       md5: 8a89a8535204053023c237bd43c5fe8e
    56. 

  56.       size: 66881020
    57. 

  57.   fine_tune_selfies_lstm:
    58. 

  58.     cmd: python src/rxitect/training/fine_tune_selfies_rnn.py
    59. 

  59.     deps:
    60. 

  60.     - path: data/processed/selfies_voc.txt
    61. 

  61.       md5: 9976764674593394b756ef6e5c459080
    62. 

  62.       size: 552
    63. 

  63.     - path: models/pretrained_selfies_rnn.ckpt
    64. 

  64.       md5: 8a89a8535204053023c237bd43c5fe8e
    65. 

  65.       size: 66881020
    66. 

  66.     outs:
    67. 

  67.     - path: models/fine_tuned_selfies_rnn.ckpt
    68. 

  68.       md5: eb5e51359987e2dded5e24067b57b24e
    69. 

  69.       size: 66882459
    70. 

  70.   train_predictors:
    71. 

  71.     cmd: python src/rxitect/training/train_predictors.py
    72. 

  72.     deps:
    73. 

  73.     - path: data/raw/ligand_raw.tsv
    74. 

  74.       md5: 7e6bcb0bbfd8b250d41330038576caf4
    75. 

  75.       size: 40763001
    76. 

  76.     outs:
    77. 

  77.     - path: models/RF_REG_CHEMBL226.pkg
    78. 

  78.       md5: bd9130dbd4564e6278f27fd2f5a5f4dd
    79. 

  79.       size: 84989931
    80. 

  80.     - path: models/RF_REG_CHEMBL240.pkg
    81. 

  81.       md5: d092ae2d2514bf7c6df467fd7f2aeceb
    82. 

  82.       size: 135286055
    83. 

  83.     - path: models/RF_REG_CHEMBL251.pkg
    84. 

  84.       md5: a8668f03f8d2c50d7a7c6bc5d7e61f87
    85. 

  85.       size: 92714274
    86.
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Integrate Google Cloud Storage
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Rxitect is now integrated with Azure Cloud Storage!

Delete Storage Key

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