robert 2.0.2__tar.gz → 2.1.1__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 (171) hide show
  1. {robert-2.0.2 → robert-2.1.1}/LICENSE +0 -0
  2. {robert-2.0.2 → robert-2.1.1}/PKG-INFO +56 -41
  3. {robert-2.0.2 → robert-2.1.1}/README.md +0 -1
  4. robert-2.1.1/robert/__init__.py +9 -0
  5. {robert-2.0.2 → robert-2.1.1}/robert/__main__.py +0 -0
  6. robert-2.1.1/robert/api.py +645 -0
  7. {robert-2.0.2 → robert-2.1.1}/robert/aqme.py +6 -4
  8. {robert-2.0.2 → robert-2.1.1}/robert/argument_parser.py +11 -7
  9. {robert-2.0.2 → robert-2.1.1}/robert/curate.py +66 -16
  10. robert-2.1.1/robert/evaluate.py +121 -0
  11. {robert-2.0.2 → robert-2.1.1}/robert/generate.py +34 -6
  12. {robert-2.0.2 → robert-2.1.1}/robert/generate_utils.py +24 -1
  13. {robert-2.0.2/robert → robert-2.1.1/robert/gui_easyrob}/__init__.py +0 -0
  14. robert-2.1.1/robert/gui_easyrob/easyrob.py +32 -0
  15. robert-2.1.1/robert/gui_easyrob/easyrob_launcher.py +68 -0
  16. robert-2.1.1/robert/gui_easyrob/main/__init__.py +9 -0
  17. robert-2.1.1/robert/gui_easyrob/main/window.py +3534 -0
  18. robert-2.1.1/robert/gui_easyrob/tabs/__init__.py +21 -0
  19. robert-2.1.1/robert/gui_easyrob/tabs/advanced_options.py +334 -0
  20. robert-2.1.1/robert/gui_easyrob/tabs/aqme.py +1105 -0
  21. robert-2.1.1/robert/gui_easyrob/tabs/images.py +271 -0
  22. robert-2.1.1/robert/gui_easyrob/tabs/molssi.py +338 -0
  23. robert-2.1.1/robert/gui_easyrob/tabs/predictions.py +411 -0
  24. robert-2.1.1/robert/gui_easyrob/tabs/results.py +477 -0
  25. robert-2.1.1/robert/gui_easyrob/tutorials/chemdraw.md +115 -0
  26. robert-2.1.1/robert/gui_easyrob/tutorials/csv.md +212 -0
  27. robert-2.1.1/robert/gui_easyrob/tutorials/descriptors.md +66 -0
  28. robert-2.1.1/robert/gui_easyrob/tutorials/overview.md +527 -0
  29. robert-2.1.1/robert/gui_easyrob/tutorials/predictions.md +68 -0
  30. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_1.png +0 -0
  31. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_10.png +0 -0
  32. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_11.png +0 -0
  33. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_12.png +0 -0
  34. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_13.png +0 -0
  35. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_2.png +0 -0
  36. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_3.png +0 -0
  37. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_4.png +0 -0
  38. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_5.png +0 -0
  39. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_6.png +0 -0
  40. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_7.png +0 -0
  41. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_8.png +0 -0
  42. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_9.png +0 -0
  43. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_1.png +0 -0
  44. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_1_1.png +0 -0
  45. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_1_2.png +0 -0
  46. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_1_3.png +0 -0
  47. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_1_4.png +0 -0
  48. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_1_5.png +0 -0
  49. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_2.png +0 -0
  50. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_3.png +0 -0
  51. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_4.png +0 -0
  52. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_5.png +0 -0
  53. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_6.png +0 -0
  54. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_7.png +0 -0
  55. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_8.png +0 -0
  56. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_9.png +0 -0
  57. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/descriptors/descriptors_1.png +0 -0
  58. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/descriptors/descriptors_2.png +0 -0
  59. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/descriptors/descriptors_3.png +0 -0
  60. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/descriptors/descriptors_4.png +0 -0
  61. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/descriptors/descriptors_5.png +0 -0
  62. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/descriptors/descriptors_6.png +0 -0
  63. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1.png +0 -0
  64. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1_1.png +0 -0
  65. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1_2.png +0 -0
  66. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1_3.png +0 -0
  67. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1_4.png +0 -0
  68. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1_5.png +0 -0
  69. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1_6.png +0 -0
  70. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1_7.png +0 -0
  71. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1_8.png +0 -0
  72. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_2.png +0 -0
  73. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_3.png +0 -0
  74. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_4.png +0 -0
  75. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_5.png +0 -0
  76. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_5_1.png +0 -0
  77. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_5_2.png +0 -0
  78. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_5_3.png +0 -0
  79. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/predictions/predictions_1.png +0 -0
  80. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/predictions/predictions_1_1.png +0 -0
  81. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/predictions/predictions_2.png +0 -0
  82. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/predictions/predictions_3.png +0 -0
  83. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/predictions/predictions_4.png +0 -0
  84. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/predictions/predictions_5.png +0 -0
  85. robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/predictions/predictions_6.png +0 -0
  86. robert-2.1.1/robert/gui_easyrob/utils/__init__.py +0 -0
  87. robert-2.1.1/robert/gui_easyrob/utils/aqme_utils.py +163 -0
  88. robert-2.1.1/robert/gui_easyrob/utils/molssi_utils.py +424 -0
  89. robert-2.1.1/robert/gui_easyrob/utils/predictions_utils.py +1074 -0
  90. robert-2.1.1/robert/gui_easyrob/utils/utils_gui.py +392 -0
  91. robert-2.1.1/robert/gui_easyrob/version.py +63 -0
  92. {robert-2.0.2 → robert-2.1.1}/robert/icons/Robert_icon.png +0 -0
  93. {robert-2.0.2 → robert-2.1.1}/robert/icons/Robert_logo.jpg +0 -0
  94. {robert-2.0.2 → robert-2.1.1}/robert/icons/Robert_logo_transparent.png +0 -0
  95. robert-2.1.1/robert/icons/documentation_icon.png +0 -0
  96. {robert-2.0.2 → robert-2.1.1}/robert/icons/info_icon.png +0 -0
  97. {robert-2.0.2 → robert-2.1.1}/robert/icons/pdf_icon.png +0 -0
  98. {robert-2.0.2 → robert-2.1.1}/robert/icons/play_icon.png +0 -0
  99. {robert-2.0.2 → robert-2.1.1}/robert/icons/stop_icon.png +0 -0
  100. robert-2.1.1/robert/icons/youtube_icon.ico +0 -0
  101. {robert-2.0.2 → robert-2.1.1}/robert/model_params/ADAB_params.yaml +0 -0
  102. {robert-2.0.2 → robert-2.1.1}/robert/model_params/GB_params.yaml +0 -0
  103. {robert-2.0.2 → robert-2.1.1}/robert/model_params/GP_params.yaml +0 -0
  104. {robert-2.0.2 → robert-2.1.1}/robert/model_params/MVL_params.yaml +0 -0
  105. {robert-2.0.2 → robert-2.1.1}/robert/model_params/NN_params.yaml +0 -0
  106. {robert-2.0.2 → robert-2.1.1}/robert/model_params/RF_params.yaml +0 -0
  107. {robert-2.0.2 → robert-2.1.1}/robert/model_params/VR_params.yaml +0 -0
  108. {robert-2.0.2 → robert-2.1.1}/robert/predict.py +0 -0
  109. {robert-2.0.2 → robert-2.1.1}/robert/predict_utils.py +91 -21
  110. {robert-2.0.2 → robert-2.1.1}/robert/report/Robert_icon.ico +0 -0
  111. {robert-2.0.2 → robert-2.1.1}/robert/report/Robert_logo.jpg +0 -0
  112. {robert-2.0.2 → robert-2.1.1}/robert/report/Robert_logo1.jpg +0 -0
  113. {robert-2.0.2 → robert-2.1.1}/robert/report/abbrev.png +0 -0
  114. {robert-2.0.2 → robert-2.1.1}/robert/report/adv_anal.png +0 -0
  115. {robert-2.0.2 → robert-2.1.1}/robert/report/features.png +0 -0
  116. {robert-2.0.2 → robert-2.1.1}/robert/report/generate.png +0 -0
  117. {robert-2.0.2 → robert-2.1.1}/robert/report/outliers.png +0 -0
  118. {robert-2.0.2 → robert-2.1.1}/robert/report/pred.png +0 -0
  119. {robert-2.0.2 → robert-2.1.1}/robert/report/repro.png +0 -0
  120. {robert-2.0.2 → robert-2.1.1}/robert/report/score.png +0 -0
  121. {robert-2.0.2 → robert-2.1.1}/robert/report/score_0.jpg +0 -0
  122. {robert-2.0.2 → robert-2.1.1}/robert/report/score_1.jpg +0 -0
  123. {robert-2.0.2 → robert-2.1.1}/robert/report/score_10.jpg +0 -0
  124. {robert-2.0.2 → robert-2.1.1}/robert/report/score_2.jpg +0 -0
  125. {robert-2.0.2 → robert-2.1.1}/robert/report/score_3.jpg +0 -0
  126. {robert-2.0.2 → robert-2.1.1}/robert/report/score_4.jpg +0 -0
  127. {robert-2.0.2 → robert-2.1.1}/robert/report/score_5.jpg +0 -0
  128. {robert-2.0.2 → robert-2.1.1}/robert/report/score_6.jpg +0 -0
  129. {robert-2.0.2 → robert-2.1.1}/robert/report/score_7.jpg +0 -0
  130. {robert-2.0.2 → robert-2.1.1}/robert/report/score_8.jpg +0 -0
  131. {robert-2.0.2 → robert-2.1.1}/robert/report/score_9.jpg +0 -0
  132. {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_1_0.jpg +0 -0
  133. {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_1_1.jpg +0 -0
  134. {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_2_0.jpg +0 -0
  135. {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_2_1.jpg +0 -0
  136. {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_2_2.jpg +0 -0
  137. {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_3_0.jpg +0 -0
  138. {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_3_1.jpg +0 -0
  139. {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_3_2.jpg +0 -0
  140. {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_3_3.jpg +0 -0
  141. {robert-2.0.2 → robert-2.1.1}/robert/report/transpa.png +0 -0
  142. {robert-2.0.2 → robert-2.1.1}/robert/report/y_distrib.png +0 -0
  143. {robert-2.0.2 → robert-2.1.1}/robert/report.py +44 -26
  144. {robert-2.0.2 → robert-2.1.1}/robert/report_utils.py +4 -16
  145. {robert-2.0.2 → robert-2.1.1}/robert/robert.py +4 -21
  146. {robert-2.0.2 → robert-2.1.1}/robert/utils.py +608 -157
  147. {robert-2.0.2 → robert-2.1.1}/robert/verify.py +0 -0
  148. {robert-2.0.2 → robert-2.1.1}/robert.egg-info/PKG-INFO +56 -41
  149. robert-2.1.1/robert.egg-info/SOURCES.txt +162 -0
  150. {robert-2.0.2 → robert-2.1.1}/robert.egg-info/dependency_links.txt +0 -0
  151. robert-2.1.1/robert.egg-info/entry_points.txt +2 -0
  152. robert-2.1.1/robert.egg-info/requires.txt +20 -0
  153. {robert-2.0.2 → robert-2.1.1}/robert.egg-info/top_level.txt +0 -0
  154. {robert-2.0.2 → robert-2.1.1}/setup.cfg +10 -10
  155. robert-2.1.1/setup.py +75 -0
  156. robert-2.1.1/tests/test_1curate.py +444 -0
  157. robert-2.1.1/tests/test_2generate.py +449 -0
  158. robert-2.1.1/tests/test_3verify.py +134 -0
  159. robert-2.1.1/tests/test_4predict.py +180 -0
  160. robert-2.1.1/tests/test_5aqme_n_full.py +478 -0
  161. robert-2.1.1/tests/test_7api.py +221 -0
  162. robert-2.1.1/tests/test_easyrob.py +2085 -0
  163. robert-2.0.2/robert/evaluate.py +0 -181
  164. robert-2.0.2/robert.egg-info/SOURCES.txt +0 -77
  165. robert-2.0.2/robert.egg-info/requires.txt +0 -16
  166. robert-2.0.2/setup.py +0 -56
  167. robert-2.0.2/tests/test_1curate.py +0 -321
  168. robert-2.0.2/tests/test_2generate.py +0 -248
  169. robert-2.0.2/tests/test_3verify.py +0 -109
  170. robert-2.0.2/tests/test_4predict.py +0 -157
  171. robert-2.0.2/tests/test_5aqme_n_full.py +0 -386
File without changes
@@ -1,41 +1,56 @@
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- Metadata-Version: 2.1
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- Name: robert
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- Version: 2.0.2
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- Summary: Refiner and Optimizer of a Bunch of Existing Regression Tools
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- Home-page: https://github.com/jvalegre/robert
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- Download-URL: https://github.com/jvalegre/robert/archive/refs/tags/2.0.2.tar.gz
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- Author: Juan V. Alegre Requena, David Dalmau
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- Author-email: jv.alegre@csic.es
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- License: MIT
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- Keywords: workflows,machine learning,cheminformatics,data curation,prediction,automated
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- Classifier: Development Status :: 5 - Production/Stable
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- Classifier: Intended Audience :: Developers
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- Classifier: Topic :: Software Development :: Build Tools
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- Classifier: License :: OSI Approved :: MIT License
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- Classifier: Programming Language :: Python :: 3.7
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- Classifier: Programming Language :: Python :: 3.8
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- Classifier: Programming Language :: Python :: 3.9
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- Classifier: Programming Language :: Python :: 3.10
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- Classifier: Programming Language :: Python :: 3.11
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- Classifier: Programming Language :: Python :: 3.12
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- Requires-Python: >=3.10
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- Description-Content-Type: text/markdown
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- License-File: LICENSE
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- Requires-Dist: PyYAML==6.0.2
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- Requires-Dist: matplotlib==3.10.0
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- Requires-Dist: pandas==2.2.3
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- Requires-Dist: numpy==1.26.4
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- Requires-Dist: progress==1.6
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- Requires-Dist: seaborn==0.13.2
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- Requires-Dist: scipy==1.15.0
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- Requires-Dist: scikit-learn==1.6.0
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- Requires-Dist: bayesian-optimization==3.0.0b1
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- Requires-Dist: numba==0.60.0
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- Requires-Dist: shap==0.46.0
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- Requires-Dist: weasyprint==63.1
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- Requires-Dist: PySide6
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- Requires-Dist: PyMuPDF
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- Requires-Dist: ansi2html
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- Requires-Dist: rdkit==2024.3.3
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-
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- Documentation in Read The Docs: https://robert.readthedocs.io
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+ Metadata-Version: 2.4
2
+ Name: robert
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+ Version: 2.1.1
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+ Summary: Refiner and Optimizer of a Bunch of Existing Regression Tools
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+ Home-page: https://github.com/jvalegre/robert
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+ Download-URL: https://github.com/jvalegre/robert/archive/refs/tags/2.1.1.tar.gz
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+ Author: Juan V. Alegre Requena, David Dalmau
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+ Author-email: jv.alegre@csic.es
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+ License: MIT
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+ Keywords: workflows,machine learning,cheminformatics,data curation,prediction,automated
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+ Classifier: Development Status :: 5 - Production/Stable
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+ Classifier: Intended Audience :: Developers
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+ Classifier: Topic :: Software Development :: Build Tools
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+ Classifier: License :: OSI Approved :: MIT License
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+ Classifier: Programming Language :: Python :: 3.11
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+ Classifier: Programming Language :: Python :: 3.12
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+ Classifier: Programming Language :: Python :: 3.13
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+ Classifier: Programming Language :: Python :: 3.14
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+ Requires-Python: >=3.11
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+ Description-Content-Type: text/markdown
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+ License-File: LICENSE
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+ Requires-Dist: PyYAML==6.0.3
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+ Requires-Dist: matplotlib==3.10.0
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+ Requires-Dist: pandas==2.3.3
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+ Requires-Dist: numpy==2.3.4
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+ Requires-Dist: progress==1.6.1
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+ Requires-Dist: seaborn==0.13.2
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+ Requires-Dist: scipy==1.15.0
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+ Requires-Dist: scikit-learn==1.7.2
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+ Requires-Dist: bayesian-optimization==3.1.0
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+ Requires-Dist: numba==0.62.1
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+ Requires-Dist: shap==0.49.1
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+ Requires-Dist: weasyprint==63.1
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+ Requires-Dist: PySide6==6.9.2
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+ Requires-Dist: PyMuPDF
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+ Requires-Dist: pdfplumber
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+ Requires-Dist: openpyxl
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+ Requires-Dist: ansi2html
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+ Requires-Dist: rdkit==2025.9.1
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+ Requires-Dist: psutil==7.0.0
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+ Requires-Dist: requests==2.32.5
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+ Dynamic: author
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+ Dynamic: author-email
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+ Dynamic: classifier
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+ Dynamic: description
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+ Dynamic: description-content-type
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+ Dynamic: download-url
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+ Dynamic: home-page
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+ Dynamic: keywords
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+ Dynamic: license
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+ Dynamic: license-file
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+ Dynamic: requires-dist
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+ Dynamic: requires-python
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+ Dynamic: summary
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+
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+ Documentation in Read The Docs: https://robert.readthedocs.io
@@ -20,7 +20,6 @@ Don't miss out the latest hands-on tutorials from our [YouTube channel](https://
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  3. Install ROBERT using pip: `pip install robert`
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  4. Install RDKit (only if you plan to use easyROB): `pip install rdkit`
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  5. Install libraries for the PDF report `conda install -y -c conda-forge glib gtk3 pango mscorefonts`
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- 6. (Only for compatible devices) Install Intelex accelerator: `pip install scikit-learn-intelex==2025.2.0`
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  * Inexperienced users should visit the *Users with no Python experience* section in [Read the Docs](https://robert.readthedocs.io).
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  ## Update the program
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  1. Update to the latest version: `pip install robert --upgrade`
@@ -0,0 +1,9 @@
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+ __all__ = ("RobertModel",)
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+
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+
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+ def __getattr__(name: str):
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+ if name == "RobertModel":
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+ from robert.api import RobertModel
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+
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+ return RobertModel
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+ raise AttributeError(f"module {__name__!r} has no attribute {name!r}")
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