docs/.gitignore,sha256=KG_7jrWORHxBLmbEhv35EHXxlSxzK_4tlfvq8fQ_6cg,25
docs/Makefile,sha256=i2WHuFlgfyAPEW4ssEP8NY4cOibDJrVjvzSEU8_Ggwc,634
docs/cli_usage.rst,sha256=8AxSHqxZuMxOBIYJpYpOiHVqjvtN9JdIuqQNeG4xWCY,23605
docs/conf.py,sha256=vA1Vz6cjd87JLzCg8lJLvL4XX4YbtCr-AaVk4oP6SvQ,3249
docs/features.rst,sha256=6MQPjRyue9_aX9ayELe3MZn8mH6p9Rt7TBsE-xxzgY8,15871
docs/index.rst,sha256=q7zgzGFSfdxNlcbcbBfWUfCglckrkEUf8l6wrrDIzH4,1151
docs/install.rst,sha256=ot11oNCCxYSETEVQw-4ceM7srRkHJ9vLyk02j_7J1cQ,1665
docs/make.sh,sha256=MSl8x1h20Vvu2zSl2daRNcLxQYOo9Z0J5diNuWXtEEw,170
docs/requirements.txt,sha256=Vg2Cl7cG-hvO4UM588sy4MbStJJOmAT1hb3DUTpMDOc,73
docs/style_guide.py,sha256=MxP5XnkgZ39p61rPM_HiPGyWk9R1bje_m8jX2NSyRMM,5056
docs/upload.sh,sha256=OLIFevX7PfTO-RXegM9W79bUyYljs7wo_QZTSlGjqAk,1424
docs/_templates/layout.html,sha256=QjCuHy0unxtReBLV8sy01HGEnhR5akGIHdUuUbEKkFo,371
docs/api/modules.rst,sha256=xBRfUKYfxiOQPdtxYyH-2Qw0qv08pKjkqtjjDCaOKXY,65
figures/QSPRpred_logo.jpg,sha256=n8wMWj6rmT7cUCvoSqiqMIpntsBWzEwRp0PKwfOY_mE,3243
figures/QSPRpred_workflow.png,sha256=WjgVG1lhXt3-y7cp0uUuNw5fK0-Q4zKko0_kwo5EWRM,179328
qsprpred/__init__.py,sha256=Av906OpzMBb9ikuHCtiEtSLvIshGSAYrYencEJKRMEo,379
qsprpred/_version.py,sha256=h7Mhoil_jhKLMf7jtmaacYtrq1Z2IqB7uz4QBaHSlmw,411
qsprpred/data_CLI.py,sha256=djzJ8ZqKIro9-EWXyrTjeBGYXdff0HxtX7M0M8pfNi4,20335
qsprpred/model_CLI.py,sha256=0vpuwVhJ9MKyNsfH_CI0lzwq-QdkMUoAhRLR9uTlTaY,14570
qsprpred/predict_CLI.py,sha256=4vvMeX_rWLGE1tX7MxGWuycl6TAwNu1xgld8h4vS104,5735
qsprpred/tasks.py,sha256=GxDt-tL15vGBjHpmSTTm8tFaBx8uBtkkz_EKYBp38rM,11096
qsprpred/benchmarks/__init__.py,sha256=4URn2pSCkALSWh7Gs4M-z_GhD2adkgsdbGDt3BYqRho,164
qsprpred/benchmarks/replica.py,sha256=HTvKYh7QHax64fNyXgR7gGaf1A9FOafc-81FwzSEaFk,11585
qsprpred/benchmarks/runner.py,sha256=thDVxQ5LByFsKjg_qT8z-3Ygt-Ze8tRnudace3owKN0,19364
qsprpred/benchmarks/tests.py,sha256=9AQmkAAnGFtkhc7zSo9JgiQKENjw0HIl8b3cYwjedf0,11729
qsprpred/benchmarks/settings/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
qsprpred/benchmarks/settings/benchmark.py,sha256=YHCeqTFAdbo5zIS2pPH-JPA_c2ok5K43eZcBY2avs8c,2726
qsprpred/benchmarks/settings/data_prep.py,sha256=Jhd_4jwpvZhsTJ_9taUs4lS-LfTcpNJCHuJEgmfPlvk,1242
qsprpred/data/__init__.py,sha256=EyrXnPMxUSCv_dK-LYM-syM8BWIZCSRhNbyrHA2eNWU,222
qsprpred/data/chem/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
qsprpred/data/chem/clustering.py,sha256=qpsgo_0CMRH7Ux_DR5u74xT7dq6wnDUXEtA-9YpPOYw,9545
qsprpred/data/chem/matching.py,sha256=P2eb1XcP9BHa6tOUMmk9sf0MVoqXkTzZEXpsO3rSalU,1067
qsprpred/data/chem/scaffolds.py,sha256=WQf_w32752s6u2x-k0FYMRsE0xR6m_MuYBdLfCaVw-8,4388
qsprpred/data/chem/standardization.py,sha256=p-ZdhjxjNx6Y125M0EzQy8_uciOlfSZQI1NSj4dfo84,6560
qsprpred/data/chem/tests.py,sha256=g48Bx4GBkNauTSIuKbRUJYoHzL-JO5J3Zp59MNxqwDM,3524
qsprpred/data/descriptors/__init__.py,sha256=daEdpEyAJIa8b2VkCqSKcw8PaExcB6Qro80XNes_sHA,2
qsprpred/data/descriptors/fingerprints.py,sha256=2LCCE9Es7y_W3LSgWcfCZdUSiBfzIuFEjnOSEqgb9BE,9845
qsprpred/data/descriptors/sets.py,sha256=jm4_GdySkbQsAa7KnmNlUNrCL2FWyHcDwvm9sodYlxg,21257
qsprpred/data/descriptors/tests.py,sha256=8e_Y4iUyipO66A8wkpkBmuARajvw8F8Ci4-8JY5bRHU,9972
qsprpred/data/processing/__init__.py,sha256=daEdpEyAJIa8b2VkCqSKcw8PaExcB6Qro80XNes_sHA,2
qsprpred/data/processing/applicability_domain.py,sha256=9D6yz_QzJakP0jkThBXyRQzX2o7gqNKk5Og-Ij93h8k,11869
qsprpred/data/processing/data_filters.py,sha256=7TGeOT5PyqU4OXcmWLGbigN4kAqK8IDJXyRJtGwWkps,6699
qsprpred/data/processing/feature_filters.py,sha256=R6AexmVaGzWy8TXO7zHj1rijn3Y8r_l10akb1qxpzcw,5198
qsprpred/data/processing/feature_standardizers.py,sha256=YuT9gFSdxhdTbmdV4cx5Y3DtTrBHSKK_kghTu7b2fro,2871
qsprpred/data/processing/mol_processor.py,sha256=AfB66jae7kyax4XV6KsN85gd-hCs1D-zX7OmVfwAC3o,2558
qsprpred/data/processing/tests.py,sha256=UvpgWx5iScDe-w83Yuvagn7Hjta3ED1tamJAfDN48sw,14705
qsprpred/data/sampling/__init__.py,sha256=daEdpEyAJIa8b2VkCqSKcw8PaExcB6Qro80XNes_sHA,2
qsprpred/data/sampling/folds.py,sha256=_6mIyiYQczDXwtbvu4CpqDl-qB-jwe6oLOv-mjPsM5k,5957
qsprpred/data/sampling/splits.py,sha256=VTXdhNZjNAHdOOmCwkvjlkNoP8g6sSwaCD3d79nRMNo,20022
qsprpred/data/sampling/tests.py,sha256=GXOnnT3Pq2YTLqVwXZS6wf6_9owhOqkLYjHWLF9F73E,12782
qsprpred/data/sources/__init__.py,sha256=_fdCH-L85Hu9cWCkKq1pkz6bUwKsoSAwM_nY1-2Iqp4,36
qsprpred/data/sources/data_source.py,sha256=IFUdtZn9HgU2YbRZXkOtD6xrpmn720lQFzhBAS0U12Y,564
qsprpred/data/sources/papyrus/__init__.py,sha256=eEfstrS_cS7uXJt-DVkja4_gVlFcF8b_2NDHyePpZ48,49
qsprpred/data/sources/papyrus/papyrus_class.py,sha256=48Rvj1lM7SN9lhtAtccStwBGaCWNx3yAm3n_8mNKlyU,7547
qsprpred/data/sources/papyrus/papyrus_filter.py,sha256=Pm8oO1866n2X4knpo4Pfk94XeiYjbZ6dMUCYprjiSpI,3233
qsprpred/data/tables/__init__.py,sha256=daEdpEyAJIa8b2VkCqSKcw8PaExcB6Qro80XNes_sHA,2
qsprpred/data/tables/base.py,sha256=-aI9iOZVfCb9WPIcaGa1cswp9oivWRJIMas2t5o29So,4989
qsprpred/data/tables/mol.py,sha256=zRG9Ety3dGszKPffKQbouFBnQ1n3reBrPISPwDbEBJE,45090
qsprpred/data/tables/pandas.py,sha256=TB4tNsgnoO49BPbxIPOz4zBM3u363L-cuCR4j_EzY7s,24379
qsprpred/data/tables/qspr.py,sha256=c6vYDVvLE3DYOSSg4DhATP8aUvrZF6VgODQsamj1pb8,52162
qsprpred/data/tables/searchable.py,sha256=_p-pR6f62QvoVX9vcyWx0poufaKfduNfJJqDlaAVk_8,1616
qsprpred/data/tables/tests.py,sha256=DNjrd0Ye4w1eslkXGgEdkuQPGl_He_qd_2d0N01KxmE,29526
qsprpred/extra/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
qsprpred/extra/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
qsprpred/extra/data/descriptors/__init__.py,sha256=daEdpEyAJIa8b2VkCqSKcw8PaExcB6Qro80XNes_sHA,2
qsprpred/extra/data/descriptors/fingerprints.py,sha256=92uQiHIXgg_sVgeEwxmsZoJr05ZBIlBuQx0K-QPWiDk,9836
qsprpred/extra/data/descriptors/sets.py,sha256=4PfkAgjcIH-yE66yQ_1sXKU1YrzhSw5HzrDtE8UqNIA,18123
qsprpred/extra/data/descriptors/tests.py,sha256=RSP_LPR6xvEuUbNQn7ciynMDXoWqTGWWnZOs0g4TMCM,13303
qsprpred/extra/data/sampling/__init__.py,sha256=daEdpEyAJIa8b2VkCqSKcw8PaExcB6Qro80XNes_sHA,2
qsprpred/extra/data/sampling/splits.py,sha256=Tu45YiHslvbHM_lXVVwGk64-U9SwWAJq2n2pPVrWzGs,8408
qsprpred/extra/data/sampling/tests.py,sha256=RSy22bCeXM4i-EewyfO1m0B4uK4V6mOo9z5oV5Km1wQ,3791
qsprpred/extra/data/tables/__init__.py,sha256=daEdpEyAJIa8b2VkCqSKcw8PaExcB6Qro80XNes_sHA,2
qsprpred/extra/data/tables/pcm.py,sha256=9SGlPR9bCA6sOfz-QdqHtjY2YCbMCpHmoc1vJTVA8Rg,9675
qsprpred/extra/data/tables/tests.py,sha256=Y4EoG9jNvKFrNii8Mv0d7R8RPP1DjFcRCP6Ngl1OoyY,2413
qsprpred/extra/data/utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
qsprpred/extra/data/utils/msa_calculator.py,sha256=pvthjeqVcJ7b3hNiVd4YviK5o2VZC5kNP8Qr1FWZ9GM,9963
qsprpred/extra/data/utils/testing/__init__.py,sha256=daEdpEyAJIa8b2VkCqSKcw8PaExcB6Qro80XNes_sHA,2
qsprpred/extra/data/utils/testing/path_mixins.py,sha256=nnFFWo0kHnBFDArxsWJ0skOVVaYndcjZ2zMo8zOwnfI,6134
qsprpred/extra/data/utils/testing/test_files/data/pcm_sample.csv,sha256=FVIZA8zulvNmTUXJOFnPyYiGONhvJV09EQmu1W6Fnrg,15281
qsprpred/extra/data/utils/testing/test_files/data/pcm_sample_targets.csv,sha256=rgynKOceT06fC-rOHbmw1EhFZ56HHwPzAR-UNI9_DNQ,2669
qsprpred/extra/gpu/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
qsprpred/extra/gpu/models/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
qsprpred/extra/gpu/models/base.py,sha256=0VNzoy8Wy6PThO4E_OZ57EqnH8S_J38UIDH5J_DUOgY,243
qsprpred/extra/gpu/models/base_torch.py,sha256=MbWYmdtovSgCWqTssT_340ANMDphZcD2xVaCqngjMTU,645
qsprpred/extra/gpu/models/chemprop.py,sha256=l7WmBH23D8TI2LhY7JX8-4JjUE2X_n1QlxB8Rc4M-Vk,33524
qsprpred/extra/gpu/models/dnn.py,sha256=o_rJsBmeTJjV5jG1dEmObYaXsz9WGInB6h25xkMwYgc,11815
qsprpred/extra/gpu/models/neural_network.py,sha256=egaq1CKZeTTZLOQTEdKRXMqeAE2uLCr1j4CKqATX9Ec,18059
qsprpred/extra/gpu/models/search_space.json,sha256=xDJtGZmbYW6RFp5U3d7wLpCcKPZs5VGbPB5G-uEIZ6o,461
qsprpred/extra/gpu/models/tests.py,sha256=IEllqPnGR6xw8X3vlJoVGvelx27EWnp4lwA4WIgMSGk,20412
qsprpred/extra/gpu/models/test_files/search_space_test.json,sha256=xIV9QWq9pUzpMxNx-g9WdGKmWZQoPGOXQ2m0c-zXaec,459
qsprpred/extra/gpu/utils/__init__.py,sha256=daEdpEyAJIa8b2VkCqSKcw8PaExcB6Qro80XNes_sHA,2
qsprpred/extra/gpu/utils/parallel.py,sha256=kqn00x5HzgXQM7Khsu0XPWnrPtr89xDkkQWaz3gTI48,630
qsprpred/extra/gpu/utils/tests.py,sha256=YwW3hU9iH1ZlbqmNUqCZJOXnP3KhLD-WJupmAGfeOac,3469
qsprpred/extra/models/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
qsprpred/extra/models/pcm.py,sha256=jdAEPK3bD6xgjT_bqSHxgn5emFvvc53n0cSfrgSUS6Y,6479
qsprpred/extra/models/random.py,sha256=0aeMUuSeydEIdye3anjAdENPwFYIBMdEnhshDMTk6FA,10840
qsprpred/extra/models/tests.py,sha256=H11VIb2dloXUVO0oODrdt9Th1MKIZZddkfJmmGikYmU,15171
qsprpred/extra/utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
qsprpred/extra/utils/parallel.py,sha256=N3KLJ_Um2Ui7H5UGyhs5QiPhZjShvrP-p24Ah2XoeDg,1097
qsprpred/extra/utils/tests.py,sha256=K00y8vbWSWwaaw3U4nEWXE9gQOTqwk49trF8BJQ4SvI,1041
qsprpred/logs/__init__.py,sha256=ordT40OvpyZwA7vxZmM3QSn11iwqvtIM9I1DRkLkBqQ,684
qsprpred/logs/config.py,sha256=jhkFKKL9FOxI6JxawAV4dOSZ7HeaBNPUpXq8nEGGO6E,7764
qsprpred/logs/utils.py,sha256=z5RE9gKV7FS5ImFxCrmlPk7cqoT5NfE5-TjAGVrGSAE,6292
qsprpred/models/__init__.py,sha256=Q4rGAeWuVoynHXdQlMYYO3hm8tdUlrGJ2qZgY3PxkEY,648
qsprpred/models/early_stopping.py,sha256=dpsoO8GD83rkITlKQ94f-XLR5v99JZbryVee1mB9Ots,7260
qsprpred/models/hyperparam_optimization.py,sha256=iJtb5Mw8VZ4KrPePff3n7dgVOCWOdDGA6fYlH_PaE5E,15270
qsprpred/models/model.py,sha256=gbYh0n0cHkXehfv5UX-Vcon4a__PWqsGaenjR_WM1W8,30512
qsprpred/models/monitors.py,sha256=_2m8ZvbWcBGnHFIBD8GiHImeL5KPJyqydMUcAI8s5TI,41042
qsprpred/models/scikit_learn.py,sha256=FvctRgS_r5BH0M26LZBB-8mKjuCO9Z_UXOUJlD3DcFQ,6440
qsprpred/models/tests.py,sha256=L1RsKXS9PYYuw4lDEaaYnv9HJwSnNku8yQi8wlZ2M7w,37653
qsprpred/models/assessment/__init__.py,sha256=daEdpEyAJIa8b2VkCqSKcw8PaExcB6Qro80XNes_sHA,2
qsprpred/models/assessment/classification.py,sha256=OhcaKLU1P7iUctUHle8jAOLRroUk33uHQqUZcMlh1uU,1650
qsprpred/models/assessment/methods.py,sha256=HQb8mK45uKgyAvHxEJ1OaNFYrJZrDbv1i-rgefcsbDo,15033
qsprpred/models/assessment/regression.py,sha256=dq4UrFxUX-X8rsz5UFAwb8-yu4QOMT6fCpE2Q1flUUc,911
qsprpred/models/assessment/metrics/__init__.py,sha256=daEdpEyAJIa8b2VkCqSKcw8PaExcB6Qro80XNes_sHA,2
qsprpred/models/assessment/metrics/base.py,sha256=GDmWFWnDu8FbhZPwM3oy-MCl760Il1SxzP4r8b2HzKI,928
qsprpred/models/assessment/metrics/classification.py,sha256=1b67cP6U-6geqV3JeieqngC3YdnoXAxioYiosYghW8g,17548
qsprpred/models/assessment/metrics/masked.py,sha256=wX4OuTmE9hur-HxmtmYORHzmYFFvAQDkpOkFBX-cAy8,1540
qsprpred/models/assessment/metrics/regression.py,sha256=ywTj_HTjDjC9CZHghgtsqhVzbTgcqxXLuhkulYw8dxQ,9931
qsprpred/models/assessment/metrics/scikit_learn.py,sha256=CFtiI30PzgNtTHplMAuCkEDgiLAkYAFlH_R1X40kOS4,2906
qsprpred/plotting/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
qsprpred/plotting/base_plot.py,sha256=dSYwN_FEAXCZW8MDh65eRl5f0BpvOC5rnl7WdTR1uxs,3438
qsprpred/plotting/classification.py,sha256=gDT7-ZoN8pC6st8-KS0WUFkm1UNQR08KdwCfujLXzxI,34377
qsprpred/plotting/grid_visualizers.py,sha256=0jTxfp14z516JsP6wAfXVWigdj9K5V6a9EomqtmB4eA,1135
qsprpred/plotting/regression.py,sha256=miwoC2H2F4L38OkAv2bxV8hbxQKik_jOgQtgnZ8TAaQ,14122
qsprpred/plotting/tests.py,sha256=cVpxF4zCHJIc3bPmafG5RjGDIayS-YH788SBzseuyEs,8569
qsprpred/utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
qsprpred/utils/inspect.py,sha256=OO4ROHD8nRxEbWUGSy1Q0aIVZbnEohi39g6fAVx_dYE,355
qsprpred/utils/parallel.py,sha256=203NNg05Vp-BLpE263XZEuGZSWEbdLlZFfI6ToiCM7Q,17484
qsprpred/utils/serialization.py,sha256=IqTFEvzXeQS8vijsgv6gLEZW-FYz0UONPdBtPfjriv0,4793
qsprpred/utils/stopwatch.py,sha256=HbI6IIPdsBS8ZTpRndbgp8YgAVnAL1bq9T5hXzo1ho4,319
qsprpred/utils/stringops.py,sha256=0eJ0aadwzz336c8Ki3uq-R-Amqd5fGHjkIqO-OSuUr4,1141
qsprpred/utils/tests.py,sha256=JpB7-P_3K1l7tF8jafAs0JoUvsA1IZpaW3fNmO2NDN4,3811
qsprpred/utils/interfaces/__init__.py,sha256=daEdpEyAJIa8b2VkCqSKcw8PaExcB6Qro80XNes_sHA,2
qsprpred/utils/interfaces/randomized.py,sha256=m8KsdDz5dfofiXWQ3iOe8-5dnG7yrt1mBbPNYXvV1po,794
qsprpred/utils/interfaces/summarizable.py,sha256=MFht8bn3-MbKu6OR7ZYDFpLqtiMmZJr_ssXcIfx_KMY,327
qsprpred/utils/testing/__init__.py,sha256=AbpHGcgLb-kRsJGnwFEktk7uzpZOCcBY74-YBdrKVGs,1
qsprpred/utils/testing/base.py,sha256=fLnjjQ5yYBgtPJif3qpjLwGQex7gPQPQfT8rhaLUjrk,301
qsprpred/utils/testing/check_mixins.py,sha256=r4N8kFSCIe-ti9jgUh5a4Izf801T1z2yTLrRJDy2X8g,24930
qsprpred/utils/testing/path_mixins.py,sha256=7euySArBapF2ZRZwRZb0tVOLESLriUHvcgRMl78AjBE,13593
qsprpred/utils/testing/test_files/earlystopping.json,sha256=lsR354Vja9p1aQhoL-jT15uIzPOB4jHgbqI_29u4tBQ,585
qsprpred/utils/testing/test_files/parameters.json,sha256=k7Y1WBZBmUIY_1l8VEgQSuaKXJ2JsjAfGnwSx_4jKDg,154
qsprpred/utils/testing/test_files/search_space_test.json,sha256=iQ7K4ihSuGIfrodQ-xOAMPBfyCJr-hg1WUK3LfCErtY,2532
qsprpred/utils/testing/test_files/data/test_data.tsv,sha256=1ADvSpJ907p2LbmjnY5wWxDWGdHmAGCzhik5VFsFgfg,1205
qsprpred/utils/testing/test_files/data/test_data_large.tsv,sha256=3ykJqsbNYJRGLDtdGmH7JtES3BjT68D6vwRBoWt4UyM,125802
qsprpred/utils/testing/test_files/test_predictor/RFC_SINGLECLASS/RFC_SINGLECLASS.cv.tsv,sha256=mKUIWf7iZA3gjqUf1aDwqs5-xuGDOTSShLYx34DHb5g,8403
qsprpred/utils/testing/test_files/test_predictor/RFC_SINGLECLASS/RFC_SINGLECLASS.ind.tsv,sha256=Ddx4hVtOX0DqpNgdg0jq9DDOYnS_wwVkV2gOouPu6CE,2012
qsprpred/utils/testing/test_files/test_predictor/RFC_SINGLECLASS/RFC_SINGLECLASS.json,sha256=9lraCbtJ1koaDs1QHzUfCSrUEV831_CzLWTa69FqmtM,1805228
qsprpred/utils/testing/test_files/test_predictor/RFC_SINGLECLASS/RFC_SINGLECLASS_meta.json,sha256=GoWp2G4WvFkdESKfIHqwVUGPk6RHfXh0V8r9lWRXL0Q,144951
scripts/qsprpred,sha256=EE-fktip3tRYjKSnS4DTNkEvCtK4GQ4feOlyTpj_EL0,38
testing/README.md,sha256=DQp9Euser4AJg7yyqmwfxsddqyrwrsLegW7pX5614lA,1048
testing/run.sh,sha256=ecQCFFclGIKCbtgmgDXrW-rjL_dIp-w5iewVlGERea0,409
testing/runner/.gitignore,sha256=qrb9QYdhs2UNUja5RINMEsF9-_IrjhsRryBq4EpeknU,18
testing/runner/Dockerfile,sha256=yDl-XDGpLDJZeQ0t0IVD4IAQ3W5NDZ-UJ4-D887ufgQ,679
testing/runner/README.md,sha256=oShNHEmmeR9fLBUcqIuQ-W1pSGQNdkZV4-nYIbWfw0o,1598
testing/runner/docker-compose.yml,sha256=-z8GiYsQNeNk8gpIM-1hmFjTruIIYpIiJIROd2LoL4Y,959
testing/runner/entrypoint.sh,sha256=J4tXHoFJIca2cKHn-d-i-uGB4VP0Ag1usoD9gRrd7ME,60
testing/runner/runner.sh,sha256=FgzCaClrLtbxBDwt6nXIIXmnvgu2UlogUKfK5Y_PyHU,556
testing/runner/tests.sh,sha256=-hXTy67CwBr12OZzOFDZ13Kf084woYncrqLnsPAl4zg,1172
testing/test_cli/run.sh,sha256=bmXFSJfJlWfC3-k5mC09Oa-sDM6fPtLKfClIGMyjR90,1681
testing/test_cli/data/test_data_large.tsv,sha256=aGVWXwNXHw6Cz-5WyaTVGN7NTpReDnVX_1ch6p5q9tM,126978
testing/test_cli/data/search_space/search_space_test.json,sha256=-lpspIyDaiKOzQKvk7F8glYY6vBHoh4kZh9M5oLtb_c,2172
testing/test_consistency/.gitignore,sha256=vUdBO1wD38bktbgUP-IF6uEOyvDCi0Jr6Y10z_SMdFM,5
testing/test_consistency/check_results.py,sha256=X1gcple8I7ABmFlzpBYabf25KgdnrnqhPDIUWlKvQ-k,3180
testing/test_consistency/run.sh,sha256=TSdvQcF5A3QzpPlntcWQN3qnyd3vEProAVpGe29eXv8,144
testing/test_consistency/run_benchmarks.py,sha256=Ox3Nh9wrVSZbZznD7VkjMMnRmIvdOhsZ6QNUTxa7dfY,4616
testing/test_consistency/expected/ConsistencyChecksCLS_107420369_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksCLS_107420369_ConsistencyChecks_MorganFP_RDkit.cv.tsv,sha256=nMY867oglknR-q0yCdoFMtrgXGV8BjDGz1qqe2b7iBY,8088
testing/test_consistency/expected/ConsistencyChecksCLS_107420369_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksCLS_107420369_ConsistencyChecks_MorganFP_RDkit.ind.tsv,sha256=Ez4ayXIUpqR85dR221R2j4r9wQvRGr2I2l-TUTjJMZs,1816
testing/test_consistency/expected/ConsistencyChecksCLS_107420369_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksCLS_107420369_ConsistencyChecks_MorganFP_RDkit.json,sha256=QMOYKBNkGCeUhlvNMSCsJTT-_C2E1Ncy--jQXq2FMGA,1014
testing/test_consistency/expected/ConsistencyChecksCLS_107420369_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksCLS_107420369_ConsistencyChecks_MorganFP_RDkit_meta.json,sha256=YGzlfWTnV1kNLFnC_qC7_prvl8G5CIcCdwF0fYF5Fdc,64560
testing/test_consistency/expected/ConsistencyChecksCLS_107420369_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksCLS_107420369_ConsistencyChecks_MorganFP_RDkit_replica.json,sha256=IuONrzzmBAPCBhsMQ3xegfENvxhx-oCyLHKXIGOijlE,41681
testing/test_consistency/expected/ConsistencyChecksCLS_1181241943_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksCLS_1181241943_ConsistencyChecks_MorganFP_RDkit.cv.tsv,sha256=aSxWH9cowsh-W8gfP7e-y41YG1l9zLaS2UkgpaLdDFk,8895
testing/test_consistency/expected/ConsistencyChecksCLS_1181241943_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksCLS_1181241943_ConsistencyChecks_MorganFP_RDkit.ind.tsv,sha256=c3VF_qa_uMpTchouGMHKUXM9G_aGk99X-dHtucG8mo0,2035
testing/test_consistency/expected/ConsistencyChecksCLS_1181241943_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksCLS_1181241943_ConsistencyChecks_MorganFP_RDkit.json,sha256=1yTvUvKWfSlAy7z0GR6LJ2wP_EDDp4IH0wt544HMPU0,151
testing/test_consistency/expected/ConsistencyChecksCLS_1181241943_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksCLS_1181241943_ConsistencyChecks_MorganFP_RDkit_meta.json,sha256=yoxKLlO2udKe0ZbBnzX-XSCj5fjufBEsi3cAd9gXDm8,64031
testing/test_consistency/expected/ConsistencyChecksCLS_1181241943_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksCLS_1181241943_ConsistencyChecks_MorganFP_RDkit_replica.json,sha256=jWEJ0zHBjiB1CqVseDBq_7j3A-5SNCaJkaVRmguc6NM,41684
testing/test_consistency/expected/ConsistencyChecksCLS_478163327_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksCLS_478163327_ConsistencyChecks_MorganFP_RDkit.cv.tsv,sha256=jJLY3RakCQ9a23zlSq_Wa37w-tl5CxL9bGcF8OxhVAE,8858
testing/test_consistency/expected/ConsistencyChecksCLS_478163327_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksCLS_478163327_ConsistencyChecks_MorganFP_RDkit.ind.tsv,sha256=A3yWj7AX6HyDyyDbuGDvIgnicOwXEqpKgn_Iym8trtw,2027
testing/test_consistency/expected/ConsistencyChecksCLS_478163327_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksCLS_478163327_ConsistencyChecks_MorganFP_RDkit.json,sha256=3WktUJ9yE6n3VJTIrVX5S_OVUWYujq5_YA63ADVtoGc,547
testing/test_consistency/expected/ConsistencyChecksCLS_478163327_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksCLS_478163327_ConsistencyChecks_MorganFP_RDkit_meta.json,sha256=ypiOFivUjaaZYv9GY0b4i7Ppgrut7lYS7OwmKtJKVG4,63642
testing/test_consistency/expected/ConsistencyChecksCLS_478163327_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksCLS_478163327_ConsistencyChecks_MorganFP_RDkit_replica.json,sha256=foAJPDWjJV__NR1m5-aj8Iy3VZAp5wLNSFhvnPXpbQs,41681
testing/test_consistency/expected/ConsistencyChecksREG_107420369_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksREG_107420369_ConsistencyChecks_MorganFP_RDkit.cv.tsv,sha256=_zvCM2c_81W5pbxI8SbHarLZfIBxojFCWAnpUGaEbRs,9376
testing/test_consistency/expected/ConsistencyChecksREG_107420369_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksREG_107420369_ConsistencyChecks_MorganFP_RDkit.ind.tsv,sha256=QNxQkljaWiUydObrfLXDJs5WoVUSMocagLvnQ0SWuP4,2156
testing/test_consistency/expected/ConsistencyChecksREG_107420369_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksREG_107420369_ConsistencyChecks_MorganFP_RDkit.json,sha256=gwlJNv4yjOIyx13Sk7Tf09YVoECV2ZvQsJ-p0n33nBs,1014
testing/test_consistency/expected/ConsistencyChecksREG_107420369_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksREG_107420369_ConsistencyChecks_MorganFP_RDkit_meta.json,sha256=nrxhmTKBr8EVWUe5f8u3gTTtuB9wPgUOiDhrcSy-4C8,64442
testing/test_consistency/expected/ConsistencyChecksREG_107420369_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksREG_107420369_ConsistencyChecks_MorganFP_RDkit_replica.json,sha256=jc3P3EW8ZlvTaIfcSuL8pSAzrc3vCP2kx0Ba1VnLzb0,41184
testing/test_consistency/expected/ConsistencyChecksREG_1181241943_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksREG_1181241943_ConsistencyChecks_MorganFP_RDkit.cv.tsv,sha256=PYY4duZZmfwLAVG8XekexkwKV7snOwRxv-XNFRgZnQ4,9384
testing/test_consistency/expected/ConsistencyChecksREG_1181241943_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksREG_1181241943_ConsistencyChecks_MorganFP_RDkit.ind.tsv,sha256=CqsoGfjkCWL4mpQettJ6SxEMC5Uyz-MGN2VcjhKn-rA,2158
testing/test_consistency/expected/ConsistencyChecksREG_1181241943_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksREG_1181241943_ConsistencyChecks_MorganFP_RDkit.json,sha256=ifrZ4MoKFonpIhrLIx2Ks4jU71TkBiEmlW2dcMs7EFU,206
testing/test_consistency/expected/ConsistencyChecksREG_1181241943_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksREG_1181241943_ConsistencyChecks_MorganFP_RDkit_meta.json,sha256=SQ584ERfKXLjMkucq60wZJNP3CLXgT40NiJSL4tiRnU,63930
testing/test_consistency/expected/ConsistencyChecksREG_1181241943_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksREG_1181241943_ConsistencyChecks_MorganFP_RDkit_replica.json,sha256=_HRpZQ-ChcqChFXEWoRzr4OG4axdFR0qkqz5uqqrBko,41187
testing/test_consistency/expected/ConsistencyChecksREG_478163327_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksREG_478163327_ConsistencyChecks_MorganFP_RDkit.cv.tsv,sha256=umHsBu1iVVpJuAMqKM5tAe_-Lh6c0MREFCtozWaOWKY,9241
testing/test_consistency/expected/ConsistencyChecksREG_478163327_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksREG_478163327_ConsistencyChecks_MorganFP_RDkit.ind.tsv,sha256=lDQ0TIwOQtLzEdaIdVKTEoI8tKqm00nb_J_mx2ryUso,2116
testing/test_consistency/expected/ConsistencyChecksREG_478163327_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksREG_478163327_ConsistencyChecks_MorganFP_RDkit.json,sha256=tVYfY4usvqYujjs9uf-RAHtUkZHNMyj2qa_Z7sdAGSE,530
testing/test_consistency/expected/ConsistencyChecksREG_478163327_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksREG_478163327_ConsistencyChecks_MorganFP_RDkit_meta.json,sha256=jtje44qadMX0b2ZGfHZfKsq2CcTMXqHPUW1caIG-y1o,63529
testing/test_consistency/expected/ConsistencyChecksREG_478163327_ConsistencyChecks_MorganFP_RDkit/ConsistencyChecksREG_478163327_ConsistencyChecks_MorganFP_RDkit_replica.json,sha256=Cym0n1lCzqDGrTeirdLXdVlMhZbGvNORyYRQUbEhaZM,41184
testing/test_pytest/.gitignore,sha256=bU0P9_2UFTxzXqvaJVDP6pCbSBS0AJDHGAcWFeKi9hc,12
testing/test_pytest/run.sh,sha256=pPB53EV8-C5paD97ad0gbGC2-UyE9tuN1a0mxteg680,500
testing/test_pytest/run_all.sh,sha256=c0uGGdLT_HCit5NgVBW7JhNk97ILjM_fl51_55Tdw6w,358
testing/test_pytest/run_split.sh,sha256=OI9QFJhPJzNmAWOrDwPRYK4Czua_9b2UT5p1VBPoaBc,764
testing/test_tutorial/prepare.sh,sha256=FBWahLR9qk302Dc2_GvN-QW5_4iP5BAUeqk9Q_2vGlI,226
testing/test_tutorial/run.sh,sha256=0q5RU8fJ4ppdQo9Ta1CXWfc5KHvYbvlrNxAoHHaUp9E,312
tutorials/README.md,sha256=kzC1vKHxb4RrmCwxz7Ye7_rP7tJudk0ZO7ntIXaUGFc,4097
tutorials/quick_start.ipynb,sha256=2Lvx66EZsh3uG3X2DlEUguTwBAttBsbRvUfMzNi1T_8,108172
tutorials/advanced/data/custom_descriptors.ipynb,sha256=8ZJ0eajp7mabaXNDejDuz2PAWbNsxAD8rT5iYBtwjj4,11531
tutorials/advanced/data/custom_splitting.ipynb,sha256=U7pOCK8uUpwIOQfCRDVj8hj5TpyI8iIXyMJS_93vGEA,232554
tutorials/advanced/data/parallelization.ipynb,sha256=fxYDygHSi56w3MEe3aPYN7BXlpIGyFeyEcHR-QDoadI,38307
tutorials/advanced/modelling/PCM_modelling.ipynb,sha256=XT46NiCIQ0A-VvoqA3D90OQ-4EqrQ0rKpjJDoIHPgzQ,152344
tutorials/advanced/modelling/chemprop_models.ipynb,sha256=3ZL64K7Md9EnhwhU0Z9UYXiDgR03AKkEXBRiMByjmgs,115029
tutorials/advanced/modelling/custom_models.ipynb,sha256=MOwDh9nbSILup0O3gNMiJDcF0xawi6KliimTQh8DoVQ,401298
tutorials/advanced/modelling/deep_learning_models.ipynb,sha256=oagY6nv39j79Lea2XapSjgVFEXAxkCKYb8FlVU315ks,21325
tutorials/advanced/modelling/hyperparameter_optimization.ipynb,sha256=B8XkWJHtASIBljtflo4gp6RWaI7LgyFRHSUXVSzpv-0,40852
tutorials/advanced/modelling/monitoring.ipynb,sha256=iiDmbO4lpI3Jg7zeez7oC9XUr0wcVEnd0mOGd2L59UQ,90481
tutorials/advanced/modelling/multi_task_modelling.ipynb,sha256=Edw5OsiAZfklBc1uN8v3ooWFpqkWorIvEGTm5-RlN1U,311397
tutorials/basics/data/applicability_domain.ipynb,sha256=xOqE2bMwVtQl_vPBr-TGkrpneZOFNo3mk9LkA1dqAks,258076
tutorials/basics/data/data_collection_with_papyrus.ipynb,sha256=XtPRW5r_sF390vFVnYRYq3GGH6J4IlAszOxFgzKV3lU,19510
tutorials/basics/data/data_preparation.ipynb,sha256=2gp9iIZMUrugPEwncdDLFy7dkM3B6YGcCrF0mOB7Oqk,37624
tutorials/basics/data/data_representation.ipynb,sha256=ghkr6y-v-bmQKGxj9CegD853TIAUOi4_dQWaAQqbOUg,191318
tutorials/basics/data/data_splitting.ipynb,sha256=0qaSxG8Iehvu_-MqoZIEEjymWJXkRPN63TgoD6WNTO0,507990
tutorials/basics/data/descriptors.ipynb,sha256=HjDW0q3h1gyyAYs5KRHBBr3XG3SWBnkG9tlbrM8UNuc,79541
tutorials/basics/data/searching_filtering_plotting.ipynb,sha256=CZbcYGRrQM2oR3i1Af6Onyma6CbZe1cuQjQ547tn7jA,1162689
tutorials/basics/modelling/classification.ipynb,sha256=YITH86TaG6yeomxfHQ6T7X_CpQ9bxlV4KJ3vbqlOvj0,1115349
tutorials/basics/modelling/logging.ipynb,sha256=GRvwidKfGgYm-mX4hlpJ_NIBudm7r5JiCVkJBX-lm74,21477
tutorials/basics/modelling/model_assessment.ipynb,sha256=NtAPx9zh70vf80lfEfrJhHwA39vo9P9NSnUPnuQqsoY,19273
tutorials/basics/other/benchmarking.ipynb,sha256=zjM1BuYkRSAdnBBgYNaS6OrBJmT7wMvXRAmNtAlxuGg,103646
tutorials/basics/other/serialization.ipynb,sha256=Rc9n4FDF6-DpGvhWivw9wAMzX0R_EA2chQUWBATh9vY,242552
tutorials/figures/EarlyStopping.png,sha256=O8SrQHRWWJuszDuxD9_ydc8jyPtuYkgGymU_2_rkjho,149854
tutorials/tutorial_data/create_tutorial_data.py,sha256=ex4KoUkMBZkyWjcuiztrIz-AbForfuEaIViBGn1b2ew,3633
qsprpred-3.2.0.dist-info/LICENSE,sha256=oMoIqNl91vvJzvUG8R3L6tXQOxdHtTtVcO_xCHZeTCQ,1060
qsprpred-3.2.0.dist-info/METADATA,sha256=r-OGWCOaEgl-rrqc2aa0XqRRoTKyf4DvPTILU-YC77Q,10689
qsprpred-3.2.0.dist-info/WHEEL,sha256=UvcQYKBHoFqaQd6LKyqHw9fxEolWLQnlzP0h_LgJAfI,91
qsprpred-3.2.0.dist-info/top_level.txt,sha256=egYH2snGC6NDM6jOtFDL_1r-aYd2-a4abp3jCK6Acv4,48
qsprpred-3.2.0.dist-info/RECORD,,
