bblean 0.7.3b0__tar.gz → 0.7.5__tar.gz

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Files changed (97) hide show
  1. {bblean-0.7.3b0 → bblean-0.7.5}/PKG-INFO +1 -1
  2. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/_version.py +2 -2
  3. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/cli.py +423 -232
  4. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/fingerprints.py +16 -1
  5. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/multiround.py +0 -12
  6. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/plotting.py +3 -1
  7. {bblean-0.7.3b0 → bblean-0.7.5}/bblean.egg-info/PKG-INFO +1 -1
  8. {bblean-0.7.3b0 → bblean-0.7.5}/.cruft.json +0 -0
  9. {bblean-0.7.3b0 → bblean-0.7.5}/.flake8 +0 -0
  10. {bblean-0.7.3b0 → bblean-0.7.5}/.github/CODEOWNERS +0 -0
  11. {bblean-0.7.3b0 → bblean-0.7.5}/.github/workflows/ci-cpp.yaml +0 -0
  12. {bblean-0.7.3b0 → bblean-0.7.5}/.github/workflows/ci.yaml +0 -0
  13. {bblean-0.7.3b0 → bblean-0.7.5}/.github/workflows/upload-to-pypi.yaml +0 -0
  14. {bblean-0.7.3b0 → bblean-0.7.5}/.gitignore +0 -0
  15. {bblean-0.7.3b0 → bblean-0.7.5}/.pre-commit-config.yaml +0 -0
  16. {bblean-0.7.3b0 → bblean-0.7.5}/LICENSE +0 -0
  17. {bblean-0.7.3b0 → bblean-0.7.5}/LICENSES/BSD-3-Clause.txt +0 -0
  18. {bblean-0.7.3b0 → bblean-0.7.5}/LICENSES/GPL-3.0-only.txt +0 -0
  19. {bblean-0.7.3b0 → bblean-0.7.5}/README.md +0 -0
  20. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/__init__.py +0 -0
  21. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/_config.py +0 -0
  22. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/_console.py +0 -0
  23. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/_legacy/__init__.py +0 -0
  24. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/_legacy/bb_int64.py +0 -0
  25. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/_legacy/bb_uint8.py +0 -0
  26. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/_memory.py +0 -0
  27. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/_merges.py +0 -0
  28. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/_py_similarity.py +0 -0
  29. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/_timer.py +0 -0
  30. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/analysis.py +0 -0
  31. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/bitbirch.py +0 -0
  32. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/csrc/README.md +0 -0
  33. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/csrc/similarity.cpp +0 -0
  34. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/metrics.py +0 -0
  35. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/similarity.py +0 -0
  36. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/sklearn.py +0 -0
  37. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/smiles.py +0 -0
  38. {bblean-0.7.3b0 → bblean-0.7.5}/bblean/utils.py +0 -0
  39. {bblean-0.7.3b0 → bblean-0.7.5}/bblean-demo-v2.gif +0 -0
  40. {bblean-0.7.3b0 → bblean-0.7.5}/bblean-demo.cast +0 -0
  41. {bblean-0.7.3b0 → bblean-0.7.5}/bblean.egg-info/SOURCES.txt +0 -0
  42. {bblean-0.7.3b0 → bblean-0.7.5}/bblean.egg-info/dependency_links.txt +0 -0
  43. {bblean-0.7.3b0 → bblean-0.7.5}/bblean.egg-info/entry_points.txt +0 -0
  44. {bblean-0.7.3b0 → bblean-0.7.5}/bblean.egg-info/requires.txt +0 -0
  45. {bblean-0.7.3b0 → bblean-0.7.5}/bblean.egg-info/top_level.txt +0 -0
  46. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/_static/api.svg +0 -0
  47. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/_static/installing.svg +0 -0
  48. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/_static/logo-dark-bw.svg +0 -0
  49. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/_static/logo-light-bw.svg +0 -0
  50. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/_static/publications.svg +0 -0
  51. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/_static/style.css +0 -0
  52. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/_static/user-guide.svg +0 -0
  53. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/_templates/module.rst +0 -0
  54. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/api-reference.rst +0 -0
  55. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/conf.py +0 -0
  56. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/index.rst +0 -0
  57. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/installing.rst +0 -0
  58. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/publications.rst +0 -0
  59. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/user-guide/linux_memory_setup.rst +0 -0
  60. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/user-guide/notebooks/bitbirch_best_practices.ipynb +0 -0
  61. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/user-guide/notebooks/bitbirch_quickstart.ipynb +0 -0
  62. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/user-guide/parameters.rst +0 -0
  63. {bblean-0.7.3b0 → bblean-0.7.5}/docs/src/user-guide.rst +0 -0
  64. {bblean-0.7.3b0 → bblean-0.7.5}/environment.yaml +0 -0
  65. {bblean-0.7.3b0 → bblean-0.7.5}/examples/best_practices/best_practices_functions.py +0 -0
  66. {bblean-0.7.3b0 → bblean-0.7.5}/examples/best_practices/best_practices_plots.py +0 -0
  67. {bblean-0.7.3b0 → bblean-0.7.5}/examples/best_practices/bitbirch_best_practices.ipynb +0 -0
  68. {bblean-0.7.3b0 → bblean-0.7.5}/examples/best_practices/bitbirch_best_practices_RDKit.ipynb +0 -0
  69. {bblean-0.7.3b0 → bblean-0.7.5}/examples/best_practices/bitbirch_parameter.ipynb +0 -0
  70. {bblean-0.7.3b0 → bblean-0.7.5}/examples/biogen_logS.csv +0 -0
  71. {bblean-0.7.3b0 → bblean-0.7.5}/examples/bitbirch_best_practices.ipynb +0 -0
  72. {bblean-0.7.3b0 → bblean-0.7.5}/examples/bitbirch_quickstart.ipynb +0 -0
  73. {bblean-0.7.3b0 → bblean-0.7.5}/examples/chembl-33-natural-products-subset.smi +0 -0
  74. {bblean-0.7.3b0 → bblean-0.7.5}/examples/dataset_splitting.ipynb +0 -0
  75. {bblean-0.7.3b0 → bblean-0.7.5}/pyproject.toml +0 -0
  76. {bblean-0.7.3b0 → bblean-0.7.5}/setup.cfg +0 -0
  77. {bblean-0.7.3b0 → bblean-0.7.5}/setup.py +0 -0
  78. {bblean-0.7.3b0 → bblean-0.7.5}/tests/chembl-sample-3k.smi +0 -0
  79. {bblean-0.7.3b0 → bblean-0.7.5}/tests/chembl-sample-bad.smi +0 -0
  80. {bblean-0.7.3b0 → bblean-0.7.5}/tests/legacy_merges.py +0 -0
  81. {bblean-0.7.3b0 → bblean-0.7.5}/tests/legacy_metrics.py +0 -0
  82. {bblean-0.7.3b0 → bblean-0.7.5}/tests/test_bb_consistency.py +0 -0
  83. {bblean-0.7.3b0 → bblean-0.7.5}/tests/test_cli.py +0 -0
  84. {bblean-0.7.3b0 → bblean-0.7.5}/tests/test_fake_fps.py +0 -0
  85. {bblean-0.7.3b0 → bblean-0.7.5}/tests/test_fingerprints.py +0 -0
  86. {bblean-0.7.3b0 → bblean-0.7.5}/tests/test_global_clustering.py +0 -0
  87. {bblean-0.7.3b0 → bblean-0.7.5}/tests/test_import_bblean.py +0 -0
  88. {bblean-0.7.3b0 → bblean-0.7.5}/tests/test_merges.py +0 -0
  89. {bblean-0.7.3b0 → bblean-0.7.5}/tests/test_metrics.py +0 -0
  90. {bblean-0.7.3b0 → bblean-0.7.5}/tests/test_multiround.py +0 -0
  91. {bblean-0.7.3b0 → bblean-0.7.5}/tests/test_refine.py +0 -0
  92. {bblean-0.7.3b0 → bblean-0.7.5}/tests/test_regression.py +0 -0
  93. {bblean-0.7.3b0 → bblean-0.7.5}/tests/test_sampling.py +0 -0
  94. {bblean-0.7.3b0 → bblean-0.7.5}/tests/test_similarity.py +0 -0
  95. {bblean-0.7.3b0 → bblean-0.7.5}/tests/test_simple.py +0 -0
  96. {bblean-0.7.3b0 → bblean-0.7.5}/tests/test_sklearn.py +0 -0
  97. {bblean-0.7.3b0 → bblean-0.7.5}/tests/test_utils.py +0 -0
{bblean-0.7.3b0 → bblean-0.7.5}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: bblean
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- Version: 0.7.3b0
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+ Version: 0.7.5
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  Summary: BitBirch-Lean Python package
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  Author: The Miranda-Quintana Lab and other BitBirch developers
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  Author-email: Ramon Alain Miranda Quintana <quintana@chem.ufl.edu>, Krisztina Zsigmond <kzsigmond@ufl.edu>, Ignacio Pickering <ipickering@ufl.edu>, Kenneth Lopez Perez <klopezperez@chem.ufl.edu>, Miroslav Lzicar <miroslav.lzicar@deepmedchem.com>
{bblean-0.7.3b0 → bblean-0.7.5}/bblean/_version.py RENAMED
@@ -28,7 +28,7 @@ version_tuple: VERSION_TUPLE
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  commit_id: COMMIT_ID
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  __commit_id__: COMMIT_ID
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- __version__ = version = '0.7.3.b0'
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- __version_tuple__ = version_tuple = (0, 7, 3, 'b0')
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+ __version__ = version = '0.7.5'
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+ __version_tuple__ = version_tuple = (0, 7, 5)
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  __commit_id__ = commit_id = None