mol-healer 0.1.0__tar.gz → 0.1.1__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (100) hide show
  1. {mol_healer-0.1.0/mol_healer.egg-info → mol_healer-0.1.1}/PKG-INFO +1 -1
  2. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/__init__.py +1 -1
  3. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/domain/bb_repository.py +2 -1
  4. {mol_healer-0.1.0 → mol_healer-0.1.1/mol_healer.egg-info}/PKG-INFO +1 -1
  5. {mol_healer-0.1.0 → mol_healer-0.1.1}/pyproject.toml +1 -1
  6. {mol_healer-0.1.0 → mol_healer-0.1.1}/LICENSE +0 -0
  7. {mol_healer-0.1.0 → mol_healer-0.1.1}/README.md +0 -0
  8. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/application/__init__.py +0 -0
  9. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/application/healer.py +0 -0
  10. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/application/optimizers.py +0 -0
  11. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/application/tree_builder.py +0 -0
  12. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/cli.py +0 -0
  13. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/data/buildingblocks/test_100_bb.sdf +0 -0
  14. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/data/buildingblocks/test_100_bb_processed.sdf +0 -0
  15. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/data/reactions/datamol_rxns.json +0 -0
  16. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/data/reactions/reactions.json +0 -0
  17. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/domain/__init__.py +0 -0
  18. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/domain/building_block.py +0 -0
  19. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/domain/composition.py +0 -0
  20. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/domain/enumeration_record.py +0 -0
  21. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/domain/reaction_template.py +0 -0
  22. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/domain/retro_step.py +0 -0
  23. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/scripts/__init__.py +0 -0
  24. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/scripts/preprocess_bb_source.py +0 -0
  25. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/utils/__init__.py +0 -0
  26. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/utils/plotting.py +0 -0
  27. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/utils/rdkit_monkey_patch.py +0 -0
  28. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/utils/utils.py +0 -0
  29. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/__init__.py +0 -0
  30. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/app.py +0 -0
  31. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/celery_worker.py +0 -0
  32. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/interface.py +0 -0
  33. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/models.py +0 -0
  34. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/routes.py +0 -0
  35. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/assets/index-26iheSaM.js +0 -0
  36. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/assets/index-CKoNYPy6.css +0 -0
  37. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/favicon.ico +0 -0
  38. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/healer_logo_no_text.png +0 -0
  39. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/index.html +0 -0
  40. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/apple-touch-icon.png +0 -0
  41. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/apple-touch-icon.png:Zone.Identifier +0 -0
  42. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/asset-manifest.json +0 -0
  43. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/asset-manifest.json:Zone.Identifier +0 -0
  44. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/duo.html +0 -0
  45. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/duo.html:Zone.Identifier +0 -0
  46. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/favicon-16x16.png +0 -0
  47. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/favicon-16x16.png:Zone.Identifier +0 -0
  48. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/favicon-32x32.png +0 -0
  49. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/favicon-32x32.png:Zone.Identifier +0 -0
  50. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/favicon.ico +0 -0
  51. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/favicon.ico:Zone.Identifier +0 -0
  52. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/iframe.html +0 -0
  53. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/iframe.html:Zone.Identifier +0 -0
  54. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/index.html +0 -0
  55. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/index.html:Zone.Identifier +0 -0
  56. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/logo.svg +0 -0
  57. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/logo.svg:Zone.Identifier +0 -0
  58. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/manifest.json +0 -0
  59. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/manifest.json:Zone.Identifier +0 -0
  60. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/popup.html +0 -0
  61. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/popup.html:Zone.Identifier +0 -0
  62. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/robots.txt +0 -0
  63. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/robots.txt:Zone.Identifier +0 -0
  64. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/serve.json +0 -0
  65. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/serve.json:Zone.Identifier +0 -0
  66. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/css/duo.de62a271.css +0 -0
  67. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/css/duo.de62a271.css:Zone.Identifier +0 -0
  68. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/css/main.de62a271.css +0 -0
  69. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/css/main.de62a271.css:Zone.Identifier +0 -0
  70. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/css/popup.de62a271.css +0 -0
  71. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/css/popup.de62a271.css:Zone.Identifier +0 -0
  72. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/159.79fa9732.chunk.js +0 -0
  73. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/159.79fa9732.chunk.js:Zone.Identifier +0 -0
  74. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/269.f5b4f042.chunk.js +0 -0
  75. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/269.f5b4f042.chunk.js:Zone.Identifier +0 -0
  76. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/412.aebbbad4.chunk.js +0 -0
  77. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/412.aebbbad4.chunk.js:Zone.Identifier +0 -0
  78. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/58.d9a0d434.chunk.js +0 -0
  79. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/58.d9a0d434.chunk.js.LICENSE.txt +0 -0
  80. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/58.d9a0d434.chunk.js.LICENSE.txt:Zone.Identifier +0 -0
  81. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/58.d9a0d434.chunk.js:Zone.Identifier +0 -0
  82. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/duo.0464b98a.js +0 -0
  83. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/duo.0464b98a.js.LICENSE.txt +0 -0
  84. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/duo.0464b98a.js.LICENSE.txt:Zone.Identifier +0 -0
  85. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/duo.0464b98a.js:Zone.Identifier +0 -0
  86. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/main.9c6dddff.js +0 -0
  87. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/main.9c6dddff.js.LICENSE.txt +0 -0
  88. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/main.9c6dddff.js.LICENSE.txt:Zone.Identifier +0 -0
  89. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/main.9c6dddff.js:Zone.Identifier +0 -0
  90. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/popup.a25226a6.js +0 -0
  91. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/popup.a25226a6.js.LICENSE.txt +0 -0
  92. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/popup.a25226a6.js.LICENSE.txt:Zone.Identifier +0 -0
  93. {mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/static/ketcher/static/js/popup.a25226a6.js:Zone.Identifier +0 -0
  94. {mol_healer-0.1.0 → mol_healer-0.1.1}/mol_healer.egg-info/SOURCES.txt +0 -0
  95. {mol_healer-0.1.0 → mol_healer-0.1.1}/mol_healer.egg-info/dependency_links.txt +0 -0
  96. {mol_healer-0.1.0 → mol_healer-0.1.1}/mol_healer.egg-info/entry_points.txt +0 -0
  97. {mol_healer-0.1.0 → mol_healer-0.1.1}/mol_healer.egg-info/requires.txt +0 -0
  98. {mol_healer-0.1.0 → mol_healer-0.1.1}/mol_healer.egg-info/top_level.txt +0 -0
  99. {mol_healer-0.1.0 → mol_healer-0.1.1}/setup.cfg +0 -0
  100. {mol_healer-0.1.0 → mol_healer-0.1.1}/tests/test_tree_builder.py +0 -0
{mol_healer-0.1.0/mol_healer.egg-info → mol_healer-0.1.1}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: mol-healer
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- Version: 0.1.0
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+ Version: 0.1.1
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  Summary: Hit Expansion to Advanced Leads Using Enumerated Reactions
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  Author-email: Enes Kelestemur <enesk@email.unc.edu>
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  License-Expression: MIT
{mol_healer-0.1.0 → mol_healer-0.1.1}/healer/__init__.py RENAMED
@@ -3,7 +3,7 @@
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  from healer.application.healer import MoleculeHEALER, SiteHEALER, FragmentHEALER
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  from healer.domain.bb_repository import get_repository, clear_repository_cache, BB_PATHS
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- __version__ = "0.1.0"
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+ __version__ = "0.1.1"
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  __all__ = [
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  "MoleculeHEALER",
{mol_healer-0.1.0 → mol_healer-0.1.1}/healer/domain/bb_repository.py RENAMED
@@ -3,6 +3,7 @@
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  """
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  from __future__ import annotations
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+ import os
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  import logging
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  from dataclasses import dataclass, field
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  from pathlib import Path
@@ -19,7 +20,7 @@ logger = logging.getLogger(__name__)
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  _HEALER_PKG = Path(__file__).parent.parent
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  _DATA_DIR = _HEALER_PKG / "data"
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- _BB_DIR = _DATA_DIR / "buildingblocks"
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+ _BB_DIR = Path(os.getenv("HEALER_DATA_DIR", str(_DATA_DIR / "buildingblocks")))
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  BB_PATHS: Dict[str, str] = {
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  "US_stock": str(_BB_DIR / "Enamine_Rush-Delivery_Building_Blocks-US" / "*_processed.sdf"),
{mol_healer-0.1.0 → mol_healer-0.1.1/mol_healer.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: mol-healer
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- Version: 0.1.0
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+ Version: 0.1.1
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  Summary: Hit Expansion to Advanced Leads Using Enumerated Reactions
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  Author-email: Enes Kelestemur <enesk@email.unc.edu>
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  License-Expression: MIT
{mol_healer-0.1.0 → mol_healer-0.1.1}/pyproject.toml RENAMED
@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
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  [project]
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  name = "mol-healer"
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- version = "0.1.0"
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+ version = "0.1.1"
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  description = "Hit Expansion to Advanced Leads Using Enumerated Reactions"
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  readme = "README.md"
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  license = "MIT"
{mol_healer-0.1.0 → mol_healer-0.1.1}/LICENSE RENAMED
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{mol_healer-0.1.0 → mol_healer-0.1.1}/README.md RENAMED
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{mol_healer-0.1.0 → mol_healer-0.1.1}/healer/cli.py RENAMED
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{mol_healer-0.1.0 → mol_healer-0.1.1}/healer/web/app.py RENAMED
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{mol_healer-0.1.0 → mol_healer-0.1.1}/setup.cfg RENAMED
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