D4CMPP2 0.4.0__py3-none-any.whl

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Files changed (103) hide show
  1. D4CMPP2/_Data/AGENTS.md +24 -0
  2. D4CMPP2/_Data/Aqsoldb.csv +9291 -0
  3. D4CMPP2/_Data/BradleyMP.csv +3042 -0
  4. D4CMPP2/_Data/Lipophilicity.csv +1131 -0
  5. D4CMPP2/_Data/README.md +8 -0
  6. D4CMPP2/_Data/__init__.py +26 -0
  7. D4CMPP2/_Data/optical.csv +20237 -0
  8. D4CMPP2/_Data/test.csv +190 -0
  9. D4CMPP2/__init__.py +16 -0
  10. D4CMPP2/__main__.py +5 -0
  11. D4CMPP2/_main.py +500 -0
  12. D4CMPP2/cli.py +7 -0
  13. D4CMPP2/exceptions.py +53 -0
  14. D4CMPP2/grid_search.py +259 -0
  15. D4CMPP2/network_refer.yaml +160 -0
  16. D4CMPP2/networks/AFP_model.py +72 -0
  17. D4CMPP2/networks/AFPwithSolv_model.py +72 -0
  18. D4CMPP2/networks/DMPNN_model.py +90 -0
  19. D4CMPP2/networks/DMPNNwithSolv_model.py +89 -0
  20. D4CMPP2/networks/GAT_model.py +48 -0
  21. D4CMPP2/networks/GATwithSolv_model.py +63 -0
  22. D4CMPP2/networks/GCN_model.py +113 -0
  23. D4CMPP2/networks/GCNwithSolv_model.py +103 -0
  24. D4CMPP2/networks/GC_model.py +122 -0
  25. D4CMPP2/networks/ISATPM_model.py +14 -0
  26. D4CMPP2/networks/ISATPN_model.py +199 -0
  27. D4CMPP2/networks/ISAT_model.py +90 -0
  28. D4CMPP2/networks/MPNN_model.py +56 -0
  29. D4CMPP2/networks/MPNNwithSolv_model.py +72 -0
  30. D4CMPP2/networks/__init__.py +25 -0
  31. D4CMPP2/networks/base.py +250 -0
  32. D4CMPP2/networks/registry.py +187 -0
  33. D4CMPP2/networks/src/AFP.py +118 -0
  34. D4CMPP2/networks/src/BiDropout.py +29 -0
  35. D4CMPP2/networks/src/DMPNN.py +35 -0
  36. D4CMPP2/networks/src/GAT.py +69 -0
  37. D4CMPP2/networks/src/GC.py +85 -0
  38. D4CMPP2/networks/src/GCN.py +71 -0
  39. D4CMPP2/networks/src/ISAT.py +153 -0
  40. D4CMPP2/networks/src/Linear.py +49 -0
  41. D4CMPP2/networks/src/MPNN.py +56 -0
  42. D4CMPP2/networks/src/SolventLayer.py +62 -0
  43. D4CMPP2/networks/src/__init__.py +0 -0
  44. D4CMPP2/networks/src/distGCN.py +21 -0
  45. D4CMPP2/networks/src/pyg_hetero.py +24 -0
  46. D4CMPP2/optimize.py +472 -0
  47. D4CMPP2/src/Analyzer/ISAAnalyzer.py +458 -0
  48. D4CMPP2/src/Analyzer/ISAPNAnalyzer.py +366 -0
  49. D4CMPP2/src/Analyzer/ISAwSAnalyzer.py +117 -0
  50. D4CMPP2/src/Analyzer/MolAnalyzer.py +319 -0
  51. D4CMPP2/src/Analyzer/__init__.py +54 -0
  52. D4CMPP2/src/Analyzer/core.py +480 -0
  53. D4CMPP2/src/Analyzer/factory.py +166 -0
  54. D4CMPP2/src/Analyzer/interpretation.py +232 -0
  55. D4CMPP2/src/Analyzer/results.py +101 -0
  56. D4CMPP2/src/DataManager/Dataset/GraphDataset.py +314 -0
  57. D4CMPP2/src/DataManager/Dataset/ISAGraphDataset.py +384 -0
  58. D4CMPP2/src/DataManager/Dataset/__init__.py +0 -0
  59. D4CMPP2/src/DataManager/GraphGenerator/ISAGraphGenerator.py +223 -0
  60. D4CMPP2/src/DataManager/GraphGenerator/MolGraphGenerator.py +73 -0
  61. D4CMPP2/src/DataManager/GraphGenerator/__init__.py +14 -0
  62. D4CMPP2/src/DataManager/ISADataManager.py +67 -0
  63. D4CMPP2/src/DataManager/MolDataManager.py +735 -0
  64. D4CMPP2/src/DataManager/__init__.py +14 -0
  65. D4CMPP2/src/DataManager/contracts.py +179 -0
  66. D4CMPP2/src/NetworkManager/ISANetworkManager.py +12 -0
  67. D4CMPP2/src/NetworkManager/NetworkManager.py +520 -0
  68. D4CMPP2/src/NetworkManager/__init__.py +14 -0
  69. D4CMPP2/src/PostProcessor.py +160 -0
  70. D4CMPP2/src/TrainManager/ISATrainManager.py +26 -0
  71. D4CMPP2/src/TrainManager/TrainManager.py +254 -0
  72. D4CMPP2/src/TrainManager/__init__.py +14 -0
  73. D4CMPP2/src/TrainManager/callbacks.py +119 -0
  74. D4CMPP2/src/__init__.py +0 -0
  75. D4CMPP2/src/utils/PATH.py +246 -0
  76. D4CMPP2/src/utils/__init__.py +0 -0
  77. D4CMPP2/src/utils/argparser.py +56 -0
  78. D4CMPP2/src/utils/checkpointing.py +90 -0
  79. D4CMPP2/src/utils/config_resolution.py +123 -0
  80. D4CMPP2/src/utils/config_validation.py +370 -0
  81. D4CMPP2/src/utils/csv_validation.py +105 -0
  82. D4CMPP2/src/utils/data_quality.py +181 -0
  83. D4CMPP2/src/utils/featureizer.py +202 -0
  84. D4CMPP2/src/utils/functional_group.csv +169 -0
  85. D4CMPP2/src/utils/graph_cache.py +213 -0
  86. D4CMPP2/src/utils/leaderboard.py +212 -0
  87. D4CMPP2/src/utils/metrics.py +31 -0
  88. D4CMPP2/src/utils/module_loader.py +147 -0
  89. D4CMPP2/src/utils/output.py +80 -0
  90. D4CMPP2/src/utils/reproducibility.py +70 -0
  91. D4CMPP2/src/utils/run_manifest.py +175 -0
  92. D4CMPP2/src/utils/scaler.py +40 -0
  93. D4CMPP2/src/utils/sculptor.py +713 -0
  94. D4CMPP2/src/utils/splitting.py +250 -0
  95. D4CMPP2/src/utils/supportfile_saver.py +94 -0
  96. D4CMPP2/src/utils/tools.py +156 -0
  97. D4CMPP2/src/utils/transfer_learning.py +111 -0
  98. d4cmpp2-0.4.0.dist-info/METADATA +420 -0
  99. d4cmpp2-0.4.0.dist-info/RECORD +103 -0
  100. d4cmpp2-0.4.0.dist-info/WHEEL +5 -0
  101. d4cmpp2-0.4.0.dist-info/entry_points.txt +2 -0
  102. d4cmpp2-0.4.0.dist-info/licenses/LICENSE +21 -0
  103. d4cmpp2-0.4.0.dist-info/top_level.txt +1 -0
D4CMPP2/_Data/AGENTS.md ADDED
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+ # Packaged data 작업 지침
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+
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+ ## 역할
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+
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+ quickstart와 example에서 사용하는 작은 CSV 및 dataset namespace를 제공한다.
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+
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+ ## 수정 규칙
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+
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+ - CSV column 이름과 의미를 임의로 바꾸지 않는다.
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+ - `test.csv`는 offline CPU quickstart가 짧게 끝나는 크기를 유지한다.
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+ - 개인정보, credential, 라이선스가 불명확한 데이터를 추가하지 않는다.
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+ - dataset row 변경은 graph cache, example 출력, artifact quickstart에 영향을
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+ 줄 수 있으므로 관련 테스트를 다시 실행한다.
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+ - 대형 연구 dataset을 package data로 추가하지 않는다.
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+
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+ ## 검증
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+
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+ - `tests/test_data_fixture.py`
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+ - `tests/ci_artifact_checks.sh`
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+
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+ ## 변경 기록
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+
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+ - 2026-07-20: wheel에 포함되는 offline quickstart data와 schema 검증을
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+ 확립했다.