OpenScientificCodeRegistry/Database

1{2 "format": "oscr-script-manifest/1",3 "repository": "github.com/shenwanxiang/bidd-molmap",4 "url": "https://github.com/shenwanxiang/bidd-molmap",5 "host": "github.com",6 "commit": "08b817b068735da997d01c4dd16b66529d12de4a",7 "license": "MIT",8 "license_confirmed_by": "license file LICENSE",9 "redistribution": "yes",10 "files": [11  {12   "path": "LICENSE",13   "sha256": "e7e75c0a128a781b15bf69ae1cecf17a25c8a69fe9a15cb40ae7c36ea2bcb102",14   "language": "License",15   "lines": 20,16   "truncated": false,17   "block": 10,18   "row": 612919  },20  {21   "path": "README.md",22   "sha256": "3811d8810d081fcc28de515670e533462bf156cdfd05fae5125ce66e99dbfb4d",23   "language": "Text",24   "lines": 174,25   "truncated": false,26   "block": 10,27   "row": 1996828  },29  {30   "path": "clean.sh",31   "sha256": "f2b1ca56a3cfafd09ba93bb3ea157f3bbbcee5ce705e7d0b0fd88046ce3d260f",32   "language": "Shell",33   "lines": 5,34   "truncated": false,35   "block": 10,36   "row": 1898537  },38  {39   "path": "docs/build/html/_static/doctools.js",40   "sha256": "8a1ebfbf9815a8ebd248a2679e450b3f414930eb0c3344b67deadc2b2b8d4a2f",41   "language": "JavaScript",42   "lines": 315,43   "truncated": false,44   "block": 10,45   "row": 466346  },47  {48   "path": "docs/build/html/_static/documentation_options.js",49   "sha256": "50399d66c92754ea2d1f87381abcedbc9b9275e37f8954cef8325ffea8765de5",50   "language": "JavaScript",51   "lines": 11,52   "truncated": false,53   "block": 10,54   "row": 431255  },56  {57   "path": "docs/build/html/_static/jquery-3.4.1.js",58   "sha256": "223eb9373a91c27d953dc0d0e4635a4a5e56ab1b1eeffb1675290bee3f6e169a",59   "language": "JavaScript",60   "lines": 7447,61   "truncated": true,62   "block": 10,63   "row": 479964  },65  {66   "path": "docs/build/html/_static/jquery.js",67   "sha256": "0925e8ad7bd971391a8b1e98be8e87a6971919eb5b60c196485941c3c1df089a",68   "language": "JavaScript",69   "lines": 2,70   "truncated": false,71   "block": 1,72   "row": 154373  },74  {75   "path": "docs/build/html/_static/js/badge_only.js",76   "sha256": "f0a4808d04c4d55378751ac096a8376b64b1a704c82584b0ee590212cf413013",77   "language": "JavaScript",78   "lines": 1,79   "truncated": false,80   "block": 1,81   "row": 83882  },83  {84   "path": "docs/build/html/_static/js/html5shiv-printshiv.min.js",85   "sha256": "b42a7e949a6e21d66b30fbbb4a22deafd9e0ccabc04f0fa2907fc6252fdf165f",86   "language": "JavaScript",87   "lines": 4,88   "truncated": false,89   "block": 3,90   "row": 689491  },92  {93   "path": "docs/build/html/_static/js/html5shiv.min.js",94   "sha256": "f6e0283561ddb33b140e14977ffad57163aa28f7e2e7ff15e51e1475b6657b60",95   "language": "JavaScript",96   "lines": 4,97   "truncated": false,98   "block": 3,99   "row": 6859100  },101  {102   "path": "docs/build/html/_static/js/modernizr.min.js",103   "sha256": "cf25ec18f223f4c51ce1128a42e644cdc2244d88f89d1a51440d9dbe51f4efe8",104   "language": "JavaScript",105   "lines": 4,106   "truncated": false,107   "block": 1,108   "row": 1465109  },110  {111   "path": "docs/build/html/_static/js/theme.js",112   "sha256": "b1c4d09da3a719c689344888584ef18c52c4bbcff3b7aaed7752fdff7a47050c",113   "language": "JavaScript",114   "lines": 1,115   "truncated": false,116   "block": 5,117   "row": 14826118  },119  {120   "path": "docs/build/html/_static/language_data.js",121   "sha256": "7b7a86c597ae4b68b34681ba872921f0265bd757d8a1f456ea2e376c23447962",122   "language": "JavaScript",123   "lines": 297,124   "truncated": false,125   "block": 10,126   "row": 4679127  },128  {129   "path": "docs/build/html/_static/searchtools.js",130   "sha256": "3ff57d002716de99293cb779ecd24ce08d6ab5ca26c3976ad0a32cb0ff00dd76",131   "language": "JavaScript",132   "lines": 506,133   "truncated": false,134   "block": 10,135   "row": 4719136  },137  {138   "path": "docs/build/html/_static/underscore-1.3.1.js",139   "sha256": "f808f0aa32fbe90fb9c9c846917faff3fdd4e236c284b76c02dd33753dc90177",140   "language": "JavaScript",141   "lines": 999,142   "truncated": false,143   "block": 1,144   "row": 1521145  },146  {147   "path": "docs/build/html/_static/underscore.js",148   "sha256": "42d8fad13bc28fc726775196ec9ab953febf9bde175c5845128361c953fa17f4",149   "language": "JavaScript",150   "lines": 31,151   "truncated": false,152   "block": 3,153   "row": 6930154  },155  {156   "path": "docs/build/html/searchindex.js",157   "sha256": "29bd4e8fdc412c05d0b8683a0acc8bd9018e39f2dd0ccdf17937840ee9d25f68",158   "language": "JavaScript",159   "lines": 1,160   "truncated": false,161   "block": 10,162   "row": 4363163  },164  {165   "path": "docs/source/conf.py",166   "sha256": "37d0ec1b8f5022cf093b245c2bcc8b4d926f7e3fad494f2240f98ca305c7da45",167   "language": "Python",168   "lines": 58,169   "truncated": false,170   "block": 10,171   "row": 11784172  },173  {174   "path": "misc/data-processing/aaindex/00_aaindex-preprocess.ipynb",175   "sha256": "62076d4b79d410cce6e86ab754609d138c19b7fc8ff06b4ac90d9c830d748a95",176   "language": "Jupyter",177   "lines": 249,178   "truncated": false,179   "block": 10,180   "row": 5393181  },182  {183   "path": "misc/data-processing/aaindex/aaindex.py",184   "sha256": "1d07c4b8b132adce9dc00fb0d4d003e021acbde492dbfbdee6baa89e276264eb",185   "language": "Python",186   "lines": 268,187   "truncated": false,188   "block": 10,189   "row": 15546190  },191  {192   "path": "misc/data-processing/pubchem/00_pubchem_download.sh",193   "sha256": "33a01dfc5de4cf9e226f1e239c44ae08ab66d4dc4a625a915ff535574a0102c3",194   "language": "Shell",195   "lines": 5,196   "truncated": false,197   "block": 10,198   "row": 19013199  },200  {201   "path": "misc/data-processing/pubchem/01_dedup_by_strings.py",202   "sha256": "045ea2e995215f1e5a5ae55eb027cc58a3b76c7e7aae268b4fc40d93076d4198",203   "language": "Python",204   "lines": 73,205   "truncated": false,206   "block": 10,207   "row": 11390208  },209  {210   "path": "misc/data-processing/pubchem/02_calcuate_ecfp4.py",211   "sha256": "0c90fcc9cba750fe9c4ce686c23196cb4a5b279c3c2db0f1a87dc41205d40319",212   "language": "Python",213   "lines": 64,214   "truncated": false,215   "block": 10,216   "row": 11731217  },218  {219   "path": "misc/data-processing/pubchem/03_statistics_NumOnBits.py",220   "sha256": "bf4d9b2874c706045d33919e3a550fc76e5f64b01c99fa30576b1583b55a85ac",221   "language": "Python",222   "lines": 27,223   "truncated": false,224   "block": 10,225   "row": 10268226  },227  {228   "path": "misc/data-processing/pubchem/04_sampling.py",229   "sha256": "3b710ffb06796d291b3a5ee222bbb64a10198587ed8a3acd400ebad5e7f3320b",230   "language": "Python",231   "lines": 105,232   "truncated": false,233   "block": 10,234   "row": 12612235  },236  {237   "path": "misc/data-processing/pubchem/05_calculate_feature.py",238   "sha256": "467cec627e300c8c1cdd523822e86a61d863ffcd1863c11be44690c4bbf29643",239   "language": "Python",240   "lines": 55,241   "truncated": false,242   "block": 10,243   "row": 11311244  },245  {246   "path": "misc/data-processing/pubchem/06_statistc_feature.py",247   "sha256": "390e43b74f1dfb127eabdb0ed4b9f24db14205fae7e6d3922a21121e0615df1b",248   "language": "Python",249   "lines": 55,250   "truncated": false,251   "block": 10,252   "row": 11193253  },254  {255   "path": "misc/data-processing/pubchem/07_calculate_distances.py",256   "sha256": "a7a8c06cc892f0764271de1773b560370fc551b07f3ec14a7b3f8dc1fae84435",257   "language": "Python",258   "lines": 55,259   "truncated": false,260   "block": 10,261   "row": 11488262  },263  {264   "path": "misc/developing/mRNA_vaccine/01_ns_example.ipynb",265   "sha256": "45cb658e60ff74121b47d284893491b7daa81c9a47e5a983aa6088ef52ae5ba2",266   "language": "Jupyter",267   "lines": 92,268   "truncated": false,269   "block": 10,270   "row": 4945271  },272  {273   "path": "misc/example/00_model_example_esol_descriptors.ipynb",274   "sha256": "b67e102622df9c53230ee7a6c51b0c81fdec841cc733bcc7185066c660ab418f",275   "language": "Jupyter",276   "lines": 92,277   "truncated": false,278   "block": 10,279   "row": 4969280  },281  {282   "path": "misc/example/01_model_example_bace_fingerprints.ipynb",283   "sha256": "dee72152d14526da082c139865a8809a0aa07a6d99331c51c7e5b9205b661dc8",284   "language": "Jupyter",285   "lines": 103,286   "truncated": false,287   "block": 10,288   "row": 4992289  },290  {291   "path": "misc/example/02_model_example_freesolv_dual_path.ipynb",292   "sha256": "ce7cc87405f4d25d18e1c18d457db5f5d480c68cf28b3f7a1805978daf4b65ec",293   "language": "Jupyter",294   "lines": 115,295   "truncated": false,296   "block": 10,297   "row": 5022298  },299  {300   "path": "misc/example/03_model_example_ClinTox_dual_path.ipynb",301   "sha256": "0bed39c2bf98c488e3e9f8c7b5c67e97dc4d9b683b84c64b4fcf98bab4575856",302   "language": "Jupyter",303   "lines": 107,304   "truncated": false,305   "block": 10,306   "row": 5024307  },308  {309   "path": "misc/example/03_model_example_bace_dual_path.ipynb",310   "sha256": "35a640bb541ae100171894bfd9d751e3f6bfa00535df7afb01867334d5080344",311   "language": "Jupyter",312   "lines": 116,313   "truncated": false,314   "block": 10,315   "row": 5040316  },317  {318   "path": "misc/example/04_fingerprint_map_all.ipynb",319   "sha256": "b85dc2778a44e0ea8e61d559b98a3c805a2e755428b33b601fdb70ca6abf52fd",320   "language": "Jupyter",321   "lines": 55,322   "truncated": false,323   "block": 10,324   "row": 4896325  },326  {327   "path": "misc/example/05_fingerprint_map_part.ipynb",328   "sha256": "1ef24549285ae92fca3312e71b38681e231a20368d539c11b1a92dea0273393e",329   "language": "Jupyter",330   "lines": 52,331   "truncated": false,332   "block": 10,333   "row": 4893334  },335  {336   "path": "misc/example/06_fingerprint_map_part_grid.ipynb",337   "sha256": "f8e2388c2db7248a79c8f0aee03fecdb1edfe37b91a138dc2fd4825fd686a101",338   "language": "Jupyter",339   "lines": 54,340   "truncated": false,341   "block": 10,342   "row": 4898343  },344  {345   "path": "misc/gallery/test.ipynb",346   "sha256": "62fdd18268e7ac182f8b44b3010f34cc227e7f3020de5a607ba90b33cdb695b9",347   "language": "Jupyter",348   "lines": 37,349   "truncated": false,350   "block": 10,351   "row": 4875352  },353  {354   "path": "misc/image_restructuring/restructuring.ipynb",355   "sha256": "75e94a0db99e4419094fac63d2689113f271cb7336cdece967b2285e52db6874",356   "language": "Jupyter",357   "lines": 116,358   "truncated": false,359   "block": 10,360   "row": 4960361  },362  {363   "path": "misc/plot_fmap/01_fmap_plot.ipynb",364   "sha256": "afb3b26cf35d30989e356e77d223eb2bc376715234422cf3720d916841241042",365   "language": "Jupyter",366   "lines": 98,367   "truncated": false,368   "block": 10,369   "row": 4991370  },371  {372   "path": "misc/plot_fmap/02_pixel_wise_change.ipynb",373   "sha256": "8e005cfe0dda3633f0a2e86874f9bd46249e2dbf7dc44f27508da59af665bfb8",374   "language": "Jupyter",375   "lines": 77,376   "truncated": false,377   "block": 10,378   "row": 4951379  },380  {381   "path": "misc/tdc_leaderboard_submission/Caco2_Wang-MolMapNet-D.ipynb",382   "sha256": "e093de2325323cc2035deff2dfe2412ee4c4ee4f01c85a4c74743dee164f50a1",383   "language": "Jupyter",384   "lines": 62,385   "truncated": false,386   "block": 10,387   "row": 4932388  },389  {390   "path": "misc/unit_test/test_pdb_seq/01_AAS_global.ipynb",391   "sha256": "0460781070215b408bde8a536a35fe97a50d84815302bbd7c88683ca61b17883",392   "language": "Jupyter",393   "lines": 71,394   "truncated": false,395   "block": 10,396   "row": 4900397  },398  {399   "path": "misc/unit_test/test_pdb_seq/02_AAS_local.ipynb",400   "sha256": "0056a2082bfa78ecc23c58dfdaec201af77ccc82b90d5c50dc789f6c834e78d9",401   "language": "Jupyter",402   "lines": 42,403   "truncated": false,404   "block": 10,405   "row": 4877406  },407  {408   "path": "misc/unit_test/test_pdb_seq/03_PDB_test.ipynb",409   "sha256": "0249c8c90d57958ad8ac42a4cc2df8a3a174e515aba546f20432e6383edb75e1",410   "language": "Jupyter",411   "lines": 43,412   "truncated": false,413   "block": 10,414   "row": 4895415  },416  {417   "path": "misc/unit_test/test_seq_AA/00_AA_example.ipynb",418   "sha256": "fe18b9379860e7091f8e32af970a3fcd5100b64f2b7975246c3717fc2937adc5",419   "language": "Jupyter",420   "lines": 128,421   "truncated": false,422   "block": 10,423   "row": 4996424  },425  {426   "path": "misc/unit_test/test_seq_NA/Untitled.ipynb",427   "sha256": "58bff0971b4f84b2079ba37b5d776bbf1a03f952c5cd97251d912581fc71cb59",428   "language": "Jupyter",429   "lines": 46,430   "truncated": false,431   "block": 10,432   "row": 4917433  },434  {435   "path": "misc/unit_test/test_seq_NA/package_test.ipynb",436   "sha256": "e7c1e7edfc82c6cd74ae42f737450b693fa2a72954545c78b631da049dff0155",437   "language": "Jupyter",438   "lines": 223,439   "truncated": false,440   "block": 10,441   "row": 5111442  },443  {444   "path": "molmap/__init__.py",445   "sha256": "1b8ab186d032c5a80c099ab0838e5ca12f336efccc4fb54aadf0e93527f1ffaf",446   "language": "Python",447   "lines": 22,448   "truncated": false,449   "block": 10,450   "row": 10158451  },452  {453   "path": "molmap/_base.py",454   "sha256": "60a6711049d892b1110f9cba359c4be12c75977ca4777322c45883bd2b6a9a6c",455   "language": "Python",456   "lines": 474,457   "truncated": false,458   "block": 10,459   "row": 16477460  },461  {462   "path": "molmap/agg.py",463   "sha256": "12a2764890291994ef2f750cde8e500a1e629242769e6cf3ac41e27c91ba6a45",464   "language": "Python",465   "lines": 470,466   "truncated": false,467   "block": 10,468   "row": 16461469  },470  {471   "path": "molmap/config/__init__.py",472   "sha256": "1adeb0082f0a3406c8237000975579224df642b4cfe06e7fe817b6a2998cbddb",473   "language": "Python",474   "lines": 67,475   "truncated": false,476   "block": 10,477   "row": 12535478  },479  {480   "path": "molmap/config/config.ipynb",481   "sha256": "6286a34cd6c60a5f05d02aa4e6e691cf9ce7628c6a0e0491d1aa4851e9b5ee82",482   "language": "Jupyter",483   "lines": 19,484   "truncated": false,485   "block": 10,486   "row": 4871487  },488  {489   "path": "molmap/cpd.py",490   "sha256": "940cd590f1c3286190cec62dd15b9f6414c3451d85d568f701334de0bf44a505",491   "language": "Python",492   "lines": 367,493   "truncated": false,494   "block": 10,495   "row": 15900496  },497  {498   "path": "molmap/dataset/__init__.py",499   "sha256": "5671dbee6b3a0bd2e37e9296bd534fb34a8bc408e692f752b0c3438c2a450f3e",500   "language": "Python",501   "lines": 319,502   "truncated": false,503   "block": 10,504   "row": 15715505  },506  {507   "path": "molmap/feature/__init__.py",508   "sha256": "f80b9c36d21d8e403057402fcccf7abff0683b184c97a3d64d82fcc82a1cdec4",509   "language": "Python",510   "lines": 3,511   "truncated": false,512   "block": 10,513   "row": 9661514  },515  {516   "path": "molmap/feature/descriptor/__init__.py",517   "sha256": "a33adf2e7313ea6466486516b6e32c3768f4cc6d9a3acfbb6c0d17773e48bdd1",518   "language": "Python",519   "lines": 154,520   "truncated": false,521   "block": 10,522   "row": 13721523  },524  {525   "path": "molmap/feature/descriptor/autocorr.py",526   "sha256": "9c092d561af77e0e4076243af1581ed22b0286b288304d220317b2d2dccdd677",527   "language": "Python",528   "lines": 28,529   "truncated": false,530   "block": 10,531   "row": 10585532  },533  {534   "path": "molmap/feature/descriptor/charge.py",535   "sha256": "2c730cc3f71eb4d3da96a1b5b2e46c3d906a82968e4110996da092fec8611f41",536   "language": "Python",537   "lines": 759,538   "truncated": false,539   "block": 10,540   "row": 16660541  },542  {543   "path": "molmap/feature/descriptor/connectivity.py",544   "sha256": "a743e8c088755cbff5791f2ca6cd55d71c7775d6f0dadf41a55b8fd35bb7126f",545   "language": "Python",546   "lines": 32,547   "truncated": false,548   "block": 10,549   "row": 10551550  },551  {552   "path": "molmap/feature/descriptor/constitution.py",553   "sha256": "80b347caa6a2452d407cbe231f6932e6f2da222118bd1b2f6cfe5a98dc69db6c",554   "language": "Python",555   "lines": 197,556   "truncated": false,557   "block": 10,558   "row": 14191559  },560  {561   "path": "molmap/feature/descriptor/estate.py",562   "sha256": "d27c02a94d7f61e0926520175aa6e73f1f6c2c9a1412fe7b2780baf18b1a213b",563   "language": "Python",564   "lines": 24,565   "truncated": false,566   "block": 10,567   "row": 10100568  },569  {570   "path": "molmap/feature/descriptor/fragment.py",571   "sha256": "3f5bd8bbd08a87a07e4527bed7ce1d77674ab553af1064bb49c5732247829b7a",572   "language": "Python",573   "lines": 50,574   "truncated": false,575   "block": 10,576   "row": 11163577  },578  {579   "path": "molmap/feature/descriptor/infocontent.py",580   "sha256": "7c9b21a630842f084e5843c944a76640273563e1a35b68776c4198d78947bb67",581   "language": "Python",582   "lines": 35,583   "truncated": false,584   "block": 10,585   "row": 10719586  },587  {588   "path": "molmap/feature/descriptor/kappa.py",589   "sha256": "95b1e015d8bf4299126e1143aafc688f08e27ab71ace14761e38681af9c17e80",590   "language": "Python",591   "lines": 181,592   "truncated": false,593   "block": 10,594   "row": 13463595  },596  {597   "path": "molmap/feature/descriptor/matrix.py",598   "sha256": "0349cd537ce75eceb8589a102bc87e06d5d595cd4bb8d489a26696960acfcca6",599   "language": "Python",600   "lines": 28,601   "truncated": false,602   "block": 10,603   "row": 10335604  },605  {606   "path": "molmap/feature/descriptor/moe.py",607   "sha256": "21f3ed40e2df2c9e7284e2b897c80ef567e820369efd98b30b7429e8c5528209",608   "language": "Python",609   "lines": 60,610   "truncated": false,611   "block": 10,612   "row": 11907613  },614  {615   "path": "molmap/feature/descriptor/path.py",616   "sha256": "6bdf3cec8c839c16681757f384b2b304d90916c6e16d3717b0ed7f834ff41b19",617   "language": "Python",618   "lines": 171,619   "truncated": false,620   "block": 10,621   "row": 13469622  },623  {624   "path": "molmap/feature/descriptor/property.py",625   "sha256": "2ec977e3fb6103c37f0ef5fe10ab8bd461605674fb81b2d8b3ad4615f0f05a0c",626   "language": "Python",627   "lines": 243,628   "truncated": false,629   "block": 10,630   "row": 14451631  },632  {633   "path": "molmap/feature/descriptor/topology.py",634   "sha256": "4c4703f15793ce5d65810fcbcc24399e401e21a1c68ee00f71c40bbc65da82d8",635   "language": "Python",636   "lines": 599,637   "truncated": false,638   "block": 10,639   "row": 16220640  },641  {642   "path": "molmap/feature/fingerprint/__init__.py",643   "sha256": "a5234ca28a77d6b63c32d8523b243ed6dbe384f49e1a3d05c7ca7cd0113b1edd",644   "language": "Python",645   "lines": 129,646   "truncated": false,647   "block": 10,648   "row": 13236649  },650  {651   "path": "molmap/feature/fingerprint/atompairs.py",652   "sha256": "7a2ebd9b31cd0bbe6eedbeb8b41c47582cd76f3bd0d3d989ee6dc83d4fb4d52b",653   "language": "Python",654   "lines": 18,655   "truncated": false,656   "block": 10,657   "row": 10183658  },659  {660   "path": "molmap/feature/fingerprint/avalonfp.py",661   "sha256": "7a656c5e42d81cb66a134660c52be01c04243e468a31a6ca6cf88f9795979b7a",662   "language": "Python",663   "lines": 17,664   "truncated": false,665   "block": 10,666   "row": 10115667  },668  {669   "path": "molmap/feature/fingerprint/estatefp.py",670   "sha256": "3cad28e4abfe35d4753f13789bd5ae914885021a6414cf3b0078f2aee3ce0ae4",671   "language": "Python",672   "lines": 12,673   "truncated": false,674   "block": 10,675   "row": 9899676  },677  {678   "path": "molmap/feature/fingerprint/maccskeys.py",679   "sha256": "39be55ad7378e8c534cad395b279cbd9afeb474a1c33338f7eef1490701661d8",680   "language": "Python",681   "lines": 24,682   "truncated": false,683   "block": 10,684   "row": 10198685  },686  {687   "path": "molmap/feature/fingerprint/map4.py",688   "sha256": "84699a277fc1e2d1a359d00eb955b765131fd8e098addc4073345fef3e782ca4",689   "language": "Python",690   "lines": 133,691   "truncated": false,692   "block": 10,693   "row": 13424694  },695  {696   "path": "molmap/feature/fingerprint/mhfp6.py",697   "sha256": "7770628bbd6e67fc99e6f2101588eb811e10cfeed266f3130cf1f296830a72dc",698   "language": "Python",699   "lines": 18,700   "truncated": false,701   "block": 10,702   "row": 10273703  },704  {705   "path": "molmap/feature/fingerprint/morganfp.py",706   "sha256": "0f4e246d144fd1eb51c4c77f1a0b70f4e2aae6cf66e762176b954c33f6b138f3",707   "language": "Python",708   "lines": 18,709   "truncated": false,710   "block": 10,711   "row": 10248712  },713  {714   "path": "molmap/feature/fingerprint/pharmErGfp.py",715   "sha256": "8b8e59ede9b002725ba11a761e644de5c6cf2a762ac056af5e512d613203c9b1",716   "language": "Python",717   "lines": 64,718   "truncated": false,719   "block": 10,720   "row": 11732721  },722  {723   "path": "molmap/feature/fingerprint/pharmPointfp.py",724   "sha256": "35ecccd7f8e40b79a63da3d8679ad930a971047665e8e5ae623067a8aea0ecbb",725   "language": "Python",726   "lines": 62,727   "truncated": false,728   "block": 10,729   "row": 11864730  },731  {732   "path": "molmap/feature/fingerprint/pubchemfp.py",733   "sha256": "4d5b78287a677ccdb61ee245270db6561489a13c6d46b83ab2aa5c8c036d3094",734   "language": "Python",735   "lines": 1552,736   "truncated": false,737   "block": 10,738   "row": 17519739  },740  {741   "path": "molmap/feature/fingerprint/rdkitfp.py",742   "sha256": "babe6bb2fbccbb2ed11e114291b0d84878817892ee6248641a6ec9294270f4a1",743   "language": "Python",744   "lines": 45,745   "truncated": false,746   "block": 10,747   "row": 11008748  },749  {750   "path": "molmap/feature/fingerprint/smarts_maccskey.py",751   "sha256": "bd7fb31b46aec94c7ff1ce4e014b20ec526121587eda76ef52807f8978bcb364",752   "language": "Python",753   "lines": 173,754   "truncated": false,755   "block": 10,756   "row": 14653757  },758  {759   "path": "molmap/feature/fingerprint/smarts_pharmacophore.py",760   "sha256": "61460536c233a9b33e35f3010673880bbfe62cc918f807f92ea6b082637388c0",761   "language": "Python",762   "lines": 23,763   "truncated": false,764   "block": 10,765   "row": 10600766  },767  {768   "path": "molmap/feature/fingerprint/smarts_pubchem.py",769   "sha256": "6cc4d7eddd3d0d1414602f6455b41a1223bd64835a50d04f8935f37461baf355",770   "language": "Python",771   "lines": 734,772   "truncated": false,773   "block": 10,774   "row": 17286775  },776  {777   "path": "molmap/feature/fingerprint/torsions.py",778   "sha256": "765fa32cc4d178eaa777b629d96e5abcc5430526918ed8a4eb1b7b0d9cbdad13",779   "language": "Python",780   "lines": 18,781   "truncated": false,782   "block": 10,783   "row": 10199784  },785  {786   "path": "molmap/feature/sequence/aas/global_feature/00_feature_extraction_example.ipynb",787   "sha256": "fe18b9379860e7091f8e32af970a3fcd5100b64f2b7975246c3717fc2937adc5",788   "language": "Jupyter",789   "lines": 128,790   "truncated": false,791   "block": 10,792   "row": 4996793  },794  {795   "path": "molmap/feature/sequence/aas/global_feature/_AAComposition.py",796   "sha256": "772ed04033207c818193b3d47f242890fd87d61f3e26ecc3ebd454b78c01d880",797   "language": "Python",798   "lines": 219,799   "truncated": false,800   "block": 10,801   "row": 14343802  },803  {804   "path": "molmap/feature/sequence/aas/global_feature/_Autocorrelation.py",805   "sha256": "b002d2822437dedb774d3ea790bd3379da2d607b62570b4daf9ebeb6a9caafa2",806   "language": "Python",807   "lines": 1025,808   "truncated": false,809   "block": 10,810   "row": 17264811  },812  {813   "path": "molmap/feature/sequence/aas/global_feature/_CTD.py",814   "sha256": "df8ba7ce4574fbfd3a595753292cda03b61a09ac033881423dd706558a027903",815   "language": "Python",816   "lines": 753,817   "truncated": false,818   "block": 10,819   "row": 17051820  },821  {822   "path": "molmap/feature/sequence/aas/global_feature/_PseudoAAC.py",823   "sha256": "63c556c8afbe476ade8ec203f29fd9051155788d7fbb37dc7fe58e56b255893a",824   "language": "Python",825   "lines": 621,826   "truncated": false,827   "block": 10,828   "row": 16908829  },830  {831   "path": "molmap/feature/sequence/aas/global_feature/_QuasiSequenceOrder.py",832   "sha256": "a091e240c62892b82f2f76b566c76b70a017873da6cc2efe8833a06063d35bce",833   "language": "Python",834   "lines": 473,835   "truncated": false,836   "block": 10,837   "row": 17002838  },839  {840   "path": "molmap/feature/sequence/aas/global_feature/__init__.py",841   "sha256": "626765cc84b13a6f46f699b45efb3722fedc9f6f01b5f71b3a077cb2d5ca79d1",842   "language": "Python",843   "lines": 189,844   "truncated": false,845   "block": 10,846   "row": 14323847  },848  {849   "path": "molmap/feature/sequence/aas/local_feature/aai/__init__.py",850   "sha256": "36967e0a616fb6b6d2f485633acf147726c70cd99d9a5497359d376986b2232f",851   "language": "Python",852   "lines": 33,853   "truncated": false,854   "block": 10,855   "row": 10491856  },857  {858   "path": "molmap/feature/sequence/aas/local_feature/aai/test.ipynb",859   "sha256": "dd39b52eb5bc926a4d166c019a2a4bbdf005af5c2b96da47716d5fc6d3d5dba4",860   "language": "Jupyter",861   "lines": 17,862   "truncated": false,863   "block": 10,864   "row": 4873865  },866  {867   "path": "molmap/feature/sequence/aas/local_feature/test.ipynb",868   "sha256": "d2d045b6c4b9f745881aa9402682886a00f074b30de2b806f08c314f1e00f6d6",869   "language": "Jupyter",870   "lines": 32,871   "truncated": false,872   "block": 10,873   "row": 4878874  },875  {876   "path": "molmap/feature/sequence/nas/global_feature/__init__.py",877   "sha256": "908f17d28b7eb84b340fef0923afbbdb4b527f5c925120a300ccf554a590809b",878   "language": "Python",879   "lines": 203,880   "truncated": false,881   "block": 10,882   "row": 14311883  },884  {885   "path": "molmap/feature/sequence/nas/global_feature/ac.py",886   "sha256": "d267dd6915fa4c2576447263b2ec9e9570496bf658a51c74cb7d7ad3ef04e697",887   "language": "Python",888   "lines": 285,889   "truncated": false,890   "block": 10,891   "row": 15796892  },893  {894   "path": "molmap/feature/sequence/nas/global_feature/acutil.py",895   "sha256": "e79d6d82c29206995f3fc2cbafc8052fa3e6a07bcef76518de0566eb5f2fcc6e",896   "language": "Python",897   "lines": 84,898   "truncated": false,899   "block": 10,900   "row": 12819901  },902  {903   "path": "molmap/feature/sequence/nas/global_feature/nac.py",904   "sha256": "f439e44a74b1a3baede46978b0217aca4d8902df0f73b5c3c85690a68d97de0c",905   "language": "Python",906   "lines": 242,907   "truncated": false,908   "block": 10,909   "row": 15176910  },911  {912   "path": "molmap/feature/sequence/nas/global_feature/nacutil.py",913   "sha256": "62c4eb959e05c100328dc97f824e953dc3846190aa3069409205f4bae8b24b25",914   "language": "Python",915   "lines": 704,916   "truncated": false,917   "block": 10,918   "row": 16891919  },920  {921   "path": "molmap/feature/sequence/nas/global_feature/psenac.py",922   "sha256": "d02566f6f87488ba38d6289901e8a6922e7c0d7a99958655c22c391c850bc54f",923   "language": "Python",924   "lines": 458,925   "truncated": false,926   "block": 10,927   "row": 16725928  },929  {930   "path": "molmap/feature/sequence/nas/global_feature/psenacutil.py",931   "sha256": "ea925ea952dac2980dca1aad7bd759690f319c1479b93c0cc8260a421e6a8f74",932   "language": "Python",933   "lines": 258,934   "truncated": false,935   "block": 10,936   "row": 15306937  },938  {939   "path": "molmap/feature/sequence/nas/global_feature/test.py",940   "sha256": "6000e972752b91dac091f1dbb430110443d0b339845e85b3099640752d12fabf",941   "language": "Python",942   "lines": 8,943   "truncated": false,944   "block": 10,945   "row": 9860946  },947  {948   "path": "molmap/feature/sequence/nas/global_feature/util.py",949   "sha256": "570b33fb55691fc99f4f325fbdcd870ffa916756be47d692d46aecc4fd3142e4",950   "language": "Python",951   "lines": 389,952   "truncated": false,953   "block": 10,954   "row": 15919955  },956  {957   "path": "molmap/map.py",958   "sha256": "87ba77f7c18a97fa3e2141d0b2293e54e16f9102763407dff9975250892d6abd",959   "language": "Python",960   "lines": 367,961   "truncated": false,962   "block": 10,963   "row": 15899964  },965  {966   "path": "molmap/model/__init__.py",967   "sha256": "6f5e9f13ca7591e42b08014d4c269ebb85bae589200650ba8de8059cc34fc0ec",968   "language": "Python",969   "lines": 3,970   "truncated": false,971   "block": 10,972   "row": 9849973  },974  {975   "path": "molmap/model/cbks.py",976   "sha256": "d157907f1d1bf135c559a4f4de5e908c1fa79a6c011dfec512ef8db6cc0bd93b",977   "language": "Python",978   "lines": 372,979   "truncated": false,980   "block": 10,981   "row": 16128982  },983  {984   "path": "molmap/model/importance.py",985   "sha256": "07a1ce347a27fe219e7cab6f4c1fef46f63b52084a6c798b52a8013c7dfa979c",986   "language": "Python",987   "lines": 36,988   "truncated": false,989   "block": 10,990   "row": 10823991  },992  {993   "path": "molmap/model/loss.py",994   "sha256": "7cefdf081e0cee9841138107bbd66b92900cbe3649354e7403382419b376303e",995   "language": "Python",996   "lines": 26,997   "truncated": false,998   "block": 10,999   "row": 106711000  },1001  {1002   "path": "molmap/model/model.py",1003   "sha256": "d9607f1d2fde5cc7976393fd4bc058acfbb10c0ae6b0b384581f2ba8cffee21e",1004   "language": "Python",1005   "lines": 844,1006   "truncated": false,1007   "block": 10,1008   "row": 171361009  },1010  {1011   "path": "molmap/model/net.py",1012   "sha256": "660dad3e0bf71e9c001928343e5676a0ad6f87c8fd114dca686844363ac0424c",1013   "language": "Python",1014   "lines": 239,1015   "truncated": false,1016   "block": 10,1017   "row": 148571018  },1019  {1020   "path": "molmap/pdb.py",1021   "sha256": "7049987c99f61497042007b431669d6e4cfce835949b591fbf9bd4d8f10cbf01",1022   "language": "Python",1023   "lines": 383,1024   "truncated": false,1025   "block": 10,1026   "row": 162071027  },1028  {1029   "path": "molmap/seq.py",1030   "sha256": "92d7fb39fa4a52e5a1b7999f9bee84c74b76a61587302d1a82f4bf552da440b9",1031   "language": "Python",1032   "lines": 282,1033   "truncated": false,1034   "block": 10,1035   "row": 155691036  },1037  {1038   "path": "molmap/show.py",1039   "sha256": "b4dd9560ed6cb40f3a0f264afcf29374990cb825892ce70d12cd622b08a3f180",1040   "language": "Python",1041   "lines": 63,1042   "truncated": false,1043   "block": 10,1044   "row": 119751045  },1046  {1047   "path": "molmap/utils/calculator.py",1048   "sha256": "4dec75e2205047b5fffd06c64bfb039aeaedff230c5b45c4b80ccce635da81dc",1049   "language": "Python",1050   "lines": 87,1051   "truncated": false,1052   "block": 10,1053   "row": 121301054  },1055  {1056   "path": "molmap/utils/distances.py",1057   "sha256": "0cd4db844da65696e2f93fb53a9bee2d821d1f0e14105cd139b40d4bf04c3b26",1058   "language": "Python",1059   "lines": 266,1060   "truncated": false,1061   "block": 10,1062   "row": 142151063  },1064  {1065   "path": "molmap/utils/logtools.py",1066   "sha256": "a778156d4010e50fa3377c8356914999db3c6ea75254a420b3d6c2cbc2db7326",1067   "language": "Python",1068   "lines": 158,1069   "truncated": false,1070   "block": 10,1071   "row": 134781072  },1073  {1074   "path": "molmap/utils/matrixopt.py",1075   "sha256": "79ead3fe422388533877eb2edef0abc66d0418b086a5aee08583e8f65e048c8d",1076   "language": "Python",1077   "lines": 222,1078   "truncated": false,1079   "block": 10,1080   "row": 146341081  },1082  {1083   "path": "molmap/utils/multiproc.py",1084   "sha256": "e5e68e9d8cb9482adff7d7cb1521938d6a91b61e465b6499344c9d843d0116d9",1085   "language": "Python",1086   "lines": 199,1087   "truncated": false,1088   "block": 10,1089   "row": 139781090  },1091  {1092   "path": "molmap/utils/summary.py",1093   "sha256": "a5210e21a58811de90fb55043d81056ac94676d3b45f02aa35ac02bdfdd9a70a",1094   "language": "Python",1095   "lines": 92,1096   "truncated": false,1097   "block": 10,1098   "row": 120081099  },1100  {1101   "path": "molmap/utils/vismap.py",1102   "sha256": "589c7ac08c7d4d658bfe205dea3a60bcc1797ed355ee4adbaa25fa80ff6bb6ac",1103   "language": "Python",1104   "lines": 311,1105   "truncated": false,1106   "block": 10,1107   "row": 152601108  },1109  {1110   "path": "paper/00_OutoftheBox_Metablism_LMCL/00_count_paper_parameters.ipynb",1111   "sha256": "ff559ff3fbe2ff9259a37de80dbfe9a5dd93fecfb082dd1a0eaf621cc6649457",1112   "language": "Jupyter",1113   "lines": 60,1114   "truncated": false,1115   "block": 10,1116   "row": 49091117  },1118  {1119   "path": "paper/00_OutoftheBox_Metablism_LMCL/01_comparison_multitask.ipynb",1120   "sha256": "48bea27d57f5b211e02f0c79af6f285da30c5749353a18abebf24c88af1b1e26",1121   "language": "Jupyter",1122   "lines": 272,1123   "truncated": false,1124   "block": 10,1125   "row": 54721126  },1127  {1128   "path": "paper/00_variance_analysis.ipynb",1129   "sha256": "86bdc087feca9106c233103363305e9ffe8242c20d2a7f9da8379dca40329112",1130   "language": "Jupyter",1131   "lines": 166,1132   "truncated": false,1133   "block": 10,1134   "row": 52601135  },1136  {1137   "path": "paper/01_OutoftheBox_Metablism_CYP450/00_count_parameters.ipynb",1138   "sha256": "f6a5d2a12a5f818688daec6d4a1e18454e79e4be64981f847a835fdf481c5738",1139   "language": "Jupyter",1140   "lines": 32,1141   "truncated": false,1142   "block": 10,1143   "row": 48871144  },1145  {1146   "path": "paper/01_OutoftheBox_Metablism_CYP450/01_comparison_multitask.ipynb",1147   "sha256": "cbeff368b6437b01e5e1c97a345176ac1dd8075958b93338df823ea26d4116c7",1148   "language": "Jupyter",1149   "lines": 210,1150   "truncated": false,1151   "block": 10,1152   "row": 52861153  },1154  {1155   "path": "paper/01_OutoftheBox_Metablism_CYP450/02_comparison_multitask_test.ipynb",1156   "sha256": "ca1a4e82ff4a3b112d7256e1541349f15e7f420c719cf1940e671ed60c1bea4b",1157   "language": "Jupyter",1158   "lines": 247,1159   "truncated": false,1160   "block": 10,1161   "row": 54101162  },1163  {1164   "path": "paper/01_generate_map.ipynb",1165   "sha256": "e437902ab206d41cbe9a7a0dde0e79636b5e682e7d057182edfa1f9977c6f10c",1166   "language": "Jupyter",1167   "lines": 94,1168   "truncated": false,1169   "block": 10,1170   "row": 49301171  },1172  {1173   "path": "paper/02_OutofTheBox_benchmark_comparison_DMPNN/Extract.ipynb",1174   "sha256": "a97cc52fd046eb7351d44dfee7b60011b64df1a3d16d5a3a93916807ce959002",1175   "language": "Jupyter",1176   "lines": 88,1177   "truncated": false,1178   "block": 10,1179   "row": 49821180  },1181  {1182   "path": "paper/02_OutofTheBox_benchmark_comparison_DMPNN/results/stat.ipynb",1183   "sha256": "c20a0328b8127716db929bb4668c77a69e8748887fbfab8fc119bb620b8f7144",1184   "language": "Jupyter",1185   "lines": 82,1186   "truncated": false,1187   "block": 10,1188   "row": 50061189  },1190  {1191   "path": "paper/02_OutofTheBox_benchmark_comparison_DMPNN/run_01_regression_ESOL.ipynb",1192   "sha256": "319b922c615879ae64eed66d0c317d2f2045be2925d99efab737edb7fab60d2e",1193   "language": "Jupyter",1194   "lines": 183,1195   "truncated": false,1196   "block": 10,1197   "row": 52131198  },1199  {1200   "path": "paper/02_OutofTheBox_benchmark_comparison_DMPNN/run_02_regression_FreeSolv.ipynb",

Showing the first 1,200 of 2469 lines. Download the file for the rest.