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.
- {robert-2.0.2 → robert-2.1.1}/LICENSE +0 -0
- {robert-2.0.2 → robert-2.1.1}/PKG-INFO +56 -41
- {robert-2.0.2 → robert-2.1.1}/README.md +0 -1
- robert-2.1.1/robert/__init__.py +9 -0
- {robert-2.0.2 → robert-2.1.1}/robert/__main__.py +0 -0
- robert-2.1.1/robert/api.py +645 -0
- {robert-2.0.2 → robert-2.1.1}/robert/aqme.py +6 -4
- {robert-2.0.2 → robert-2.1.1}/robert/argument_parser.py +11 -7
- {robert-2.0.2 → robert-2.1.1}/robert/curate.py +66 -16
- robert-2.1.1/robert/evaluate.py +121 -0
- {robert-2.0.2 → robert-2.1.1}/robert/generate.py +34 -6
- {robert-2.0.2 → robert-2.1.1}/robert/generate_utils.py +24 -1
- {robert-2.0.2/robert → robert-2.1.1/robert/gui_easyrob}/__init__.py +0 -0
- robert-2.1.1/robert/gui_easyrob/easyrob.py +32 -0
- robert-2.1.1/robert/gui_easyrob/easyrob_launcher.py +68 -0
- robert-2.1.1/robert/gui_easyrob/main/__init__.py +9 -0
- robert-2.1.1/robert/gui_easyrob/main/window.py +3534 -0
- robert-2.1.1/robert/gui_easyrob/tabs/__init__.py +21 -0
- robert-2.1.1/robert/gui_easyrob/tabs/advanced_options.py +334 -0
- robert-2.1.1/robert/gui_easyrob/tabs/aqme.py +1105 -0
- robert-2.1.1/robert/gui_easyrob/tabs/images.py +271 -0
- robert-2.1.1/robert/gui_easyrob/tabs/molssi.py +338 -0
- robert-2.1.1/robert/gui_easyrob/tabs/predictions.py +411 -0
- robert-2.1.1/robert/gui_easyrob/tabs/results.py +477 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/chemdraw.md +115 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/csv.md +212 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/descriptors.md +66 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/overview.md +527 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/predictions.md +68 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_1.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_10.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_11.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_12.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_13.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_2.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_3.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_4.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_5.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_6.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_7.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_8.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/chemdraw/chemdraw_9.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_1.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_1_1.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_1_2.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_1_3.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_1_4.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_1_5.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_2.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_3.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_4.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_5.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_6.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_7.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_8.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/csv/csv_9.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/descriptors/descriptors_1.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/descriptors/descriptors_2.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/descriptors/descriptors_3.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/descriptors/descriptors_4.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/descriptors/descriptors_5.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/descriptors/descriptors_6.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1_1.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1_2.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1_3.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1_4.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1_5.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1_6.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1_7.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_1_8.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_2.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_3.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_4.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_5.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_5_1.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_5_2.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/overview/overview_5_3.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/predictions/predictions_1.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/predictions/predictions_1_1.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/predictions/predictions_2.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/predictions/predictions_3.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/predictions/predictions_4.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/predictions/predictions_5.png +0 -0
- robert-2.1.1/robert/gui_easyrob/tutorials/tutorial_images/predictions/predictions_6.png +0 -0
- robert-2.1.1/robert/gui_easyrob/utils/__init__.py +0 -0
- robert-2.1.1/robert/gui_easyrob/utils/aqme_utils.py +163 -0
- robert-2.1.1/robert/gui_easyrob/utils/molssi_utils.py +424 -0
- robert-2.1.1/robert/gui_easyrob/utils/predictions_utils.py +1074 -0
- robert-2.1.1/robert/gui_easyrob/utils/utils_gui.py +392 -0
- robert-2.1.1/robert/gui_easyrob/version.py +63 -0
- {robert-2.0.2 → robert-2.1.1}/robert/icons/Robert_icon.png +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/icons/Robert_logo.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/icons/Robert_logo_transparent.png +0 -0
- robert-2.1.1/robert/icons/documentation_icon.png +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/icons/info_icon.png +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/icons/pdf_icon.png +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/icons/play_icon.png +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/icons/stop_icon.png +0 -0
- robert-2.1.1/robert/icons/youtube_icon.ico +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/model_params/ADAB_params.yaml +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/model_params/GB_params.yaml +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/model_params/GP_params.yaml +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/model_params/MVL_params.yaml +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/model_params/NN_params.yaml +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/model_params/RF_params.yaml +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/model_params/VR_params.yaml +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/predict.py +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/predict_utils.py +91 -21
- {robert-2.0.2 → robert-2.1.1}/robert/report/Robert_icon.ico +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/Robert_logo.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/Robert_logo1.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/abbrev.png +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/adv_anal.png +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/features.png +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/generate.png +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/outliers.png +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/pred.png +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/repro.png +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score.png +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_0.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_1.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_10.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_2.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_3.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_4.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_5.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_6.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_7.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_8.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_9.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_1_0.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_1_1.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_2_0.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_2_1.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_2_2.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_3_0.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_3_1.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_3_2.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/score_w_3_3.jpg +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/transpa.png +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report/y_distrib.png +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert/report.py +44 -26
- {robert-2.0.2 → robert-2.1.1}/robert/report_utils.py +4 -16
- {robert-2.0.2 → robert-2.1.1}/robert/robert.py +4 -21
- {robert-2.0.2 → robert-2.1.1}/robert/utils.py +608 -157
- {robert-2.0.2 → robert-2.1.1}/robert/verify.py +0 -0
- {robert-2.0.2 → robert-2.1.1}/robert.egg-info/PKG-INFO +56 -41
- robert-2.1.1/robert.egg-info/SOURCES.txt +162 -0
- {robert-2.0.2 → robert-2.1.1}/robert.egg-info/dependency_links.txt +0 -0
- robert-2.1.1/robert.egg-info/entry_points.txt +2 -0
- robert-2.1.1/robert.egg-info/requires.txt +20 -0
- {robert-2.0.2 → robert-2.1.1}/robert.egg-info/top_level.txt +0 -0
- {robert-2.0.2 → robert-2.1.1}/setup.cfg +10 -10
- robert-2.1.1/setup.py +75 -0
- robert-2.1.1/tests/test_1curate.py +444 -0
- robert-2.1.1/tests/test_2generate.py +449 -0
- robert-2.1.1/tests/test_3verify.py +134 -0
- robert-2.1.1/tests/test_4predict.py +180 -0
- robert-2.1.1/tests/test_5aqme_n_full.py +478 -0
- robert-2.1.1/tests/test_7api.py +221 -0
- robert-2.1.1/tests/test_easyrob.py +2085 -0
- robert-2.0.2/robert/evaluate.py +0 -181
- robert-2.0.2/robert.egg-info/SOURCES.txt +0 -77
- robert-2.0.2/robert.egg-info/requires.txt +0 -16
- robert-2.0.2/setup.py +0 -56
- robert-2.0.2/tests/test_1curate.py +0 -321
- robert-2.0.2/tests/test_2generate.py +0 -248
- robert-2.0.2/tests/test_3verify.py +0 -109
- robert-2.0.2/tests/test_4predict.py +0 -157
- robert-2.0.2/tests/test_5aqme_n_full.py +0 -386
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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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Documentation in Read The Docs: https://robert.readthedocs.io
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@@ -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`
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File without changes
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