Team Ai
Datasetpublic

OpenScientificCodeRegistry/Database

Open Scientific Code Registry (OSCR): the authors' scripts The code published by the authors of open-access neuroscience papers, as found and verified by Open Scientific Code Registry (OSCR). Each file is here exactly as it is at the source, at the verified commit, under the license of its repository. 421,275 unique files (3,782 MB of text) from 8,849 repositories, in 24 Parquet block(s). Only files whose repository's license allows redistribution, confirmed by the repository's… See the full description on the dataset page: https://huggingface.co/datasets/OpenScientificCodeRegistry/Database.

sourceHugging Faceotherupdated 2d agoView on Hugging Face
0likes5.6kdownloads
github.com__openforcefield__protein-ligand-benchmark.json633 linesDownload Raw Back to 5c
1{2 "format": "oscr-script-manifest/1",3 "repository": "github.com/openforcefield/protein-ligand-benchmark",4 "url": "https://github.com/openforcefield/protein-ligand-benchmark/tree/0.2.1",5 "host": "github.com",6 "commit": "fd88824f9114244f95a14b485e6d6c96c1de716d",7 "license": "MIT",8 "license_confirmed_by": "license file LICENSE",9 "redistribution": "yes",10 "files": [11  {12   "path": "LICENSE",13   "sha256": "a3f839e097a8211ee164d02160e54f73b063b7368534ec77ebf5b6dd01dea250",14   "language": "License",15   "lines": 22,16   "truncated": false,17   "block": 17,18   "row": 779819  },20  {21   "path": "README.md",22   "sha256": "10250e4d10659601304fab164f85ddfd457e5b11a6efb4bf08d9e57a3e868faa",23   "language": "Text",24   "lines": 258,25   "truncated": false,26   "block": 18,27   "row": 1118828  },29  {30   "path": "docs/conf.py",31   "sha256": "d458cc6b71670c7fae740566b29696b14ca81fbae4cadde033d95b777bfe5bd1",32   "language": "Python",33   "lines": 175,34   "truncated": false,35   "block": 17,36   "row": 2892037  },38  {39   "path": "docs/examples/01-protein-ligand-benchmark.ipynb",40   "sha256": "8f2cd497151015e8b6932846372c03c766466f2853663ca4a0bae1d7b4b6f031",41   "language": "Jupyter",42   "lines": 104,43   "truncated": false,44   "block": 17,45   "row": 584446  },47  {48   "path": "examples/Edges.ipynb",49   "sha256": "3122529df3a30ed007a039d2fd399cee01498e60663e0740853083a7cb2e80ee",50   "language": "Jupyter",51   "lines": 30,52   "truncated": false,53   "block": 17,54   "row": 539855  },56  {57   "path": "examples/Ligands.ipynb",58   "sha256": "ed1e45808d56eb6b37a1679fda4c77fc742c403115d44704884924c067e98bc1",59   "language": "Jupyter",60   "lines": 9,61   "truncated": false,62   "block": 17,63   "row": 537164  },65  {66   "path": "plbenchmark/__init__.py",67   "sha256": "d29abf84dd2d8f4bb67549c57675f96b8cb408aba1c09284f02fffb37a7cb543",68   "language": "Python",69   "lines": 14,70   "truncated": false,71   "block": 17,72   "row": 1829273  },74  {75   "path": "plbenchmark/_version.py",76   "sha256": "1942d71696fb1f6c698f4134c61bac75ded025cf763c50cc649fa889144cd51e",77   "language": "Python",78   "lines": 556,79   "truncated": false,80   "block": 18,81   "row": 305682  },83  {84   "path": "plbenchmark/edges.py",85   "sha256": "68f51bb960bdff40ab368acacd6c0bb5e0b8cdb01a673766dcc6e977eda30723",86   "language": "Python",87   "lines": 156,88   "truncated": false,89   "block": 17,90   "row": 2843291  },92  {93   "path": "plbenchmark/ligands.py",94   "sha256": "63e1af6b891b033cefb3f2f3524b4a81c7a3c0b812000488a37585e0ea843420",95   "language": "Python",96   "lines": 322,97   "truncated": false,98   "block": 18,99   "row": 580100  },101  {102   "path": "plbenchmark/metadata.py",103   "sha256": "f24be210d1e22d2717658610f58a3e4b80aadca0ff2d56c5a0323f22f1b06980",104   "language": "Python",105   "lines": 46,106   "truncated": false,107   "block": 17,108   "row": 21028109  },110  {111   "path": "plbenchmark/targets.py",112   "sha256": "f63874192917e1676f01ffd2ab41182f6742238fe2a4601cbad5d6cf9c0766a8",113   "language": "Python",114   "lines": 364,115   "truncated": false,116   "block": 18,117   "row": 999118  },119  {120   "path": "plbenchmark/tests/__init__.py",121   "sha256": "b6522578b5ffef3245c10bb09ea3fd7c9d27417743d6e03e97cb97f30e0a50a3",122   "language": "Python",123   "lines": 3,124   "truncated": false,125   "block": 9,126   "row": 6366127  },128  {129   "path": "plbenchmark/tests/test_PLBenchmarks.py",130   "sha256": "fbfa80f029cb8dfc13063a12231057f6639c782f29ce1d4025ff1cefb415a924",131   "language": "Python",132   "lines": 13,133   "truncated": false,134   "block": 17,135   "row": 18216136  },137  {138   "path": "plbenchmark/tests/test_edges.py",139   "sha256": "1a188345f00d65ca8488eece38f88fe22db5fa99f1a7247469aec799c8fc97cf",140   "language": "Python",141   "lines": 164,142   "truncated": false,143   "block": 17,144   "row": 29078145  },146  {147   "path": "plbenchmark/tests/test_ligands.py",148   "sha256": "2cdcdb5112301791d6f39a3ebde40cc4e3bdf7116dd16594a8bfe3b73f56b3a0",149   "language": "Python",150   "lines": 264,151   "truncated": false,152   "block": 17,153   "row": 31776154  },155  {156   "path": "plbenchmark/tests/test_targets.py",157   "sha256": "aab105d580107e307315de851fea45325b4293ef5ba61645eda8ddbd69747e7d",158   "language": "Python",159   "lines": 153,160   "truncated": false,161   "block": 17,162   "row": 28792163  },164  {165   "path": "plbenchmark/tests/test_utils.py",166   "sha256": "39f22c4db23baed2b47e7a7b880857e97eba8ec7fb5bf732160e4a5f57b5b8b8",167   "language": "Python",168   "lines": 295,169   "truncated": false,170   "block": 18,171   "row": 1608172  },173  {174   "path": "plbenchmark/utils.py",175   "sha256": "dc55d07a7ee647f69ef086ccd46d2608290cb318e046c13e40842d592b720056",176   "language": "Python",177   "lines": 361,178   "truncated": false,179   "block": 18,180   "row": 1521181  },182  {183   "path": "preparation/docking/glide-dock_SP_CDK2/glide-dock_SP_CDK2.sh",184   "sha256": "ce65c24b9c9f37f92e297a9ad4e151cf6887f609ba4463e01d1cd5888085a5c0",185   "language": "Shell",186   "lines": 1,187   "truncated": false,188   "block": 18,189   "row": 8632190  },191  {192   "path": "preparation/docking/glide-dock_SP_CDK8/glide-dock_SP_CDK8.sh",193   "sha256": "3e2d28293daa20b2e10b6a04e0d453ce1ae6dc5dfd7d30e9fcdf92b7c965cf90",194   "language": "Shell",195   "lines": 1,196   "truncated": false,197   "block": 18,198   "row": 8628199  },200  {201   "path": "preparation/docking/glide-dock_SP_EG5/glide-dock_SP_EG5.sh",202   "sha256": "a987aea57611324d5124e9dcf475950669163bef8867c33c1a2097ed496d4a56",203   "language": "Shell",204   "lines": 1,205   "truncated": false,206   "block": 18,207   "row": 8627208  },209  {210   "path": "preparation/docking/glide-dock_SP_HIF2a/glide-dock_SP_HIF2a.sh",211   "sha256": "bdba80a3f4e88502bf6c33a33a3f20119d64756ff205535fb2b9ba96e954cfca",212   "language": "Shell",213   "lines": 1,214   "truncated": false,215   "block": 18,216   "row": 8637217  },218  {219   "path": "preparation/docking/glide-dock_SP_MCL1/glide-dock_SP_MCL1.sh",220   "sha256": "ddb271b8989f690d021dcf082cb530a2bd19c54fa018ecbd2677975f94611ff7",221   "language": "Shell",222   "lines": 1,223   "truncated": false,224   "block": 18,225   "row": 8633226  },227  {228   "path": "preparation/docking/glide-dock_SP_P38/glide-dock_SP_P38.sh",229   "sha256": "6d1c1097d5418a7edba1257536d0641b7ee8d80662b0dc3aac5e134144fe5c39",230   "language": "Shell",231   "lines": 1,232   "truncated": false,233   "block": 18,234   "row": 8625235  },236  {237   "path": "preparation/docking/glide-dock_SP_PDE2/glide-dock_SP_PDE2.sh",238   "sha256": "9e77e9390682ee9bd18e525c5da82fbfdb7f122dce5c21d0208467c20af7e9e9",239   "language": "Shell",240   "lines": 1,241   "truncated": false,242   "block": 18,243   "row": 8631244  },245  {246   "path": "preparation/docking/glide-dock_SP_PFKFB3/glide-dock_SP_PFKFB3.sh",247   "sha256": "c0a30668b83038ebaecad87ccb1c60f679e885373a3113045171bc89d340e185",248   "language": "Shell",249   "lines": 1,250   "truncated": false,251   "block": 18,252   "row": 8639253  },254  {255   "path": "preparation/docking/glide-dock_SP_PTP1B/glide-dock_SP_PTP1B.sh",256   "sha256": "05d2158be7402f26c6677560f046a631561df519b8ca0a1ea65b9931343e5f71",257   "language": "Shell",258   "lines": 1,259   "truncated": false,260   "block": 18,261   "row": 8636262  },263  {264   "path": "preparation/docking/glide-dock_SP_SHP2/glide-dock_SP_SHP2.sh",265   "sha256": "dfa7ade7ac7298d5456e411f026b19df3351a0735f99a568f522f54c4105bc8a",266   "language": "Shell",267   "lines": 1,268   "truncated": false,269   "block": 18,270   "row": 8634271  },272  {273   "path": "preparation/docking/glide-dock_SP_SYK/glide-dock_SP_SYK.sh",274   "sha256": "9c3b3533d9e82402209c46824c07026d89678258b3f63ea0df96624af531e7ba",275   "language": "Shell",276   "lines": 1,277   "truncated": false,278   "block": 18,279   "row": 8626280  },281  {282   "path": "preparation/docking/glide-dock_SP_TNKS2/glide-dock_SP_TNKS2.sh",283   "sha256": "d96497b0aecb166fa74368d23305fd62d9ccf417e8bc013df86e39fd1ba97a78",284   "language": "Shell",285   "lines": 1,286   "truncated": false,287   "block": 18,288   "row": 8638289  },290  {291   "path": "preparation/docking/glide-dock_SP_TYK2/glide-dock_SP_TYK2.sh",292   "sha256": "590cc4e959fd9d4080270cce9c260a597a66f2ad3ee18487b30ab6b96a2381fd",293   "language": "Shell",294   "lines": 1,295   "truncated": false,296   "block": 18,297   "row": 8630298  },299  {300   "path": "preparation/docking/glide-dock_SP_cMET/glide-dock_SP_cMET.sh",301   "sha256": "ece8e33908d82dce6f42220412614e7f3d58a810e15466fddbe849e9d1355dc9",302   "language": "Shell",303   "lines": 1,304   "truncated": false,305   "block": 18,306   "row": 8635307  },308  {309   "path": "preparation/docking/glide-dock_SP_thrombin/glide-dock_SP_thrombin.sh",310   "sha256": "73f6d42653285a9f90b7c00a5a7e26c23304eaffd9175fad7c92eee4fb334a9d",311   "language": "Shell",312   "lines": 1,313   "truncated": false,314   "block": 18,315   "row": 8643316  },317  {318   "path": "preparation/glide-grids/glide-grid_CDK2-1H1Q/glide-grid_CDK2-1H1Q.sh",319   "sha256": "6492a34c251090204f12c623bbfc214c34202a3425c58d9e693a543a1ace2b57",320   "language": "Shell",321   "lines": 1,322   "truncated": false,323   "block": 18,324   "row": 8603325  },326  {327   "path": "preparation/glide-grids/glide-grid_CDK8-5HNB/glide-grid_CDK8-5HNB.sh",328   "sha256": "dbf3ed2a1b6e8aabcea1ffc621e17bfb8d6af0c3cf489858bb0533f22b8d0700",329   "language": "Shell",330   "lines": 1,331   "truncated": false,332   "block": 18,333   "row": 8610334  },335  {336   "path": "preparation/glide-grids/glide-grid_EG5-3L9H/glide-grid_EG5-3L9H.sh",337   "sha256": "e20bb5c3026fddb68e4e7b4c21fcf6d8fdb22256472cd15ed4d0e0c148e37cce",338   "language": "Shell",339   "lines": 1,340   "truncated": false,341   "block": 18,342   "row": 8597343  },344  {345   "path": "preparation/glide-grids/glide-grid_HIF2a-5TBM/glide-grid_HIF2a-5TBM.sh",346   "sha256": "743316c406c870414a23019df53f55e0e4942b339ad394fcec6b8b15ee47809a",347   "language": "Shell",348   "lines": 1,349   "truncated": false,350   "block": 18,351   "row": 8619352  },353  {354   "path": "preparation/glide-grids/glide-grid_MCL1-4HW3/glide-grid_MCL1-4HW3.sh",355   "sha256": "6412a6c8b904909c6a8d2428485fbaa084ecf9ee7b6e73a2d7357b4fdc549df7",356   "language": "Shell",357   "lines": 1,358   "truncated": false,359   "block": 18,360   "row": 8602361  },362  {363   "path": "preparation/glide-grids/glide-grid_P38-3FLY/glide-grid_P38-3FLY.sh",364   "sha256": "90bd41bbe799d09e21292af102b47e9c24cbcc221973d5d43ed9b6d8538493f3",365   "language": "Shell",366   "lines": 1,367   "truncated": false,368   "block": 18,369   "row": 8595370  },371  {372   "path": "preparation/glide-grids/glide-grid_PDE2-4D08/glide-grid_PDE2-4D08.sh",373   "sha256": "f3122cbfa503a9cf5d8751d5e483d9370116dcf13bbaa4e0c594b900291f04a2",374   "language": "Shell",375   "lines": 1,376   "truncated": false,377   "block": 18,378   "row": 8613379  },380  {381   "path": "preparation/glide-grids/glide-grid_PFKFB3-6HVI/glide-grid_PFKFB3-6HVI.sh",382   "sha256": "aa3cd06c36ba641020636c65127fa660e9a00e221537d559beba3fc7b0707114",383   "language": "Shell",384   "lines": 1,385   "truncated": false,386   "block": 18,387   "row": 8621388  },389  {390   "path": "preparation/glide-grids/glide-grid_PTP1B-2QBS/glide-grid_PTP1B-2QBS.sh",391   "sha256": "63c40fe09165838624a5f14faa3f74714f07b9685aa6ef50d896c7d555e2732b",392   "language": "Shell",393   "lines": 1,394   "truncated": false,395   "block": 18,396   "row": 8618397  },398  {399   "path": "preparation/glide-grids/glide-grid_SHP2-5EHR/glide-grid_SHP2-5EHR.sh",400   "sha256": "8b3476cce4c75086549cb2a6aaabc792288899f53c704061ecd5adf81eb61972",401   "language": "Shell",402   "lines": 1,403   "truncated": false,404   "block": 18,405   "row": 8606406  },407  {408   "path": "preparation/glide-grids/glide-grid_SYK-4PV0/glide-grid_SYK-4PV0.sh",409   "sha256": "e75cbb566f23731dd2501df6592024f6fc7539d5aaff28635f6936ff8081341b",410   "language": "Shell",411   "lines": 1,412   "truncated": false,413   "block": 18,414   "row": 8598415  },416  {417   "path": "preparation/glide-grids/glide-grid_TNKS2-4UI5/glide-grid_TNKS2-4UI5.sh",418   "sha256": "5dd5f9945d245521e4a23fbf4669e6470ebbc40cb5dbab122183d697d08b58bd",419   "language": "Shell",420   "lines": 1,421   "truncated": false,422   "block": 18,423   "row": 8617424  },425  {426   "path": "preparation/glide-grids/glide-grid_TYK2-4GIH/glide-grid_TYK2-4GIH.sh",427   "sha256": "7a1b6c3e4486146ae63145caeae211db26f8018bb2d73c8999df2aded1d2e452",428   "language": "Shell",429   "lines": 1,430   "truncated": false,431   "block": 18,432   "row": 8605433  },434  {435   "path": "preparation/glide-grids/glide-grid_cMET-4R1Y/glide-grid_cMET-4R1Y.sh",436   "sha256": "bbf885193d7630d2e4883d4669ff879de76c9e2c3655a20141d2a2c805e65431",437   "language": "Shell",438   "lines": 1,439   "truncated": false,440   "block": 18,441   "row": 8609442  },443  {444   "path": "preparation/glide-grids/glide-grid_galectin-5E89/glide-grid_galectin-5E89.sh",445   "sha256": "95719b087dde1787f6ca58c4dfdb24f9bd8a5925d96ba284e26d87dfdb5c2b29",446   "language": "Shell",447   "lines": 1,448   "truncated": false,449   "block": 18,450   "row": 8623451  },452  {453   "path": "preparation/glide-grids/glide-grid_thrombin-2ZFF/glide-grid_thrombin-2ZFF.sh",454   "sha256": "b25cdc5248110770079d6c9dfbd62fc692d8b1322fedcf8de3c4dbe14bb6c968",455   "language": "Shell",456   "lines": 1,457   "truncated": false,458   "block": 18,459   "row": 8624460  },461  {462   "path": "preparation/ligand-prep/ligprep_cdk2/ligprep_cdk2.sh",463   "sha256": "3e2b8168d6fa980243b865a1d284301dc3de2bf478421248213ff23427a02e38",464   "language": "Shell",465   "lines": 1,466   "truncated": false,467   "block": 18,468   "row": 8600469  },470  {471   "path": "preparation/ligand-prep/ligprep_cdk8/ligprep_cdk8.sh",472   "sha256": "ee39452040b7badbc7c607aded7b782e68c9d9d1dbd3c6654ddaa5fd61a94f23",473   "language": "Shell",474   "lines": 1,475   "truncated": false,476   "block": 18,477   "row": 8612478  },479  {480   "path": "preparation/ligand-prep/ligprep_cmet/ligprep_cmet.sh",481   "sha256": "209b5d06ce8880f4c99e73d5c4fe71cadd1fb3bda480bec63b3699da6ce19b36",482   "language": "Shell",483   "lines": 1,484   "truncated": false,485   "block": 18,486   "row": 8599487  },488  {489   "path": "preparation/ligand-prep/ligprep_eg5/ligprep_eg5.sh",490   "sha256": "e20747d28012b96f15a19a2ecf425fcb57cd09d1dd08da506cd502da3b308b3e",491   "language": "Shell",492   "lines": 1,493   "truncated": false,494   "block": 18,495   "row": 8596496  },497  {498   "path": "preparation/ligand-prep/ligprep_hif2a/ligprep_hif2a.sh",499   "sha256": "538422e3e8747228f10934a93a5b3d2155dc9b2cd7b166fd1111cbe23782377f",500   "language": "Shell",501   "lines": 1,502   "truncated": false,503   "block": 18,504   "row": 8616505  },506  {507   "path": "preparation/ligand-prep/ligprep_jnk1/ligprep_jnk1.sh",508   "sha256": "dcc7844652db851eacb4b8e19059f440c7ceae25dfe2996fe5919193b75d603f",509   "language": "Shell",510   "lines": 1,511   "truncated": false,512   "block": 18,513   "row": 8611514  },515  {516   "path": "preparation/ligand-prep/ligprep_mcl1/ligprep_mcl1.sh",517   "sha256": "a070a6459b2db2c90b7082110d0a757cb85693a29c011dea66c6161fdcdea7a0",518   "language": "Shell",519   "lines": 1,520   "truncated": false,521   "block": 18,522   "row": 8608523  },524  {525   "path": "preparation/ligand-prep/ligprep_p38/ligprep_p38.sh",526   "sha256": "1fef210b5d13f3a8ca83947105345b117373c2fd2c2b42dfda12be43c03147ad",527   "language": "Shell",528   "lines": 1,529   "truncated": false,530   "block": 18,531   "row": 8592532  },533  {534   "path": "preparation/ligand-prep/ligprep_pde2/ligprep_pde2.sh",535   "sha256": "67d637d1c697e3372f1c31a6ce2d88a0d799853d8f0a41182c4436b9a18a5126",536   "language": "Shell",537   "lines": 1,538   "truncated": false,539   "block": 18,540   "row": 8604541  },542  {543   "path": "preparation/ligand-prep/ligprep_pfkfb3/ligprep_pfkfb3.sh",544   "sha256": "1be515a94be95da748e7482a2931950f07fd6c448d3a9379e52d1b63586b14fe",545   "language": "Shell",546   "lines": 1,547   "truncated": false,548   "block": 18,549   "row": 8620550  },551  {552   "path": "preparation/ligand-prep/ligprep_ptp1b/ligprep_ptp1b.sh",553   "sha256": "158e5d2959722e531e3bad34853500771a5b61950c89b0a0542f193fa16690dc",554   "language": "Shell",555   "lines": 1,556   "truncated": false,557   "block": 18,558   "row": 8614559  },560  {561   "path": "preparation/ligand-prep/ligprep_shp2/ligprep_shp2.sh",562   "sha256": "945c6329f8c1bdb4397f62afeef0e87e80e2b2cff788bc219533941dce56c044",563   "language": "Shell",564   "lines": 1,565   "truncated": false,566   "block": 18,567   "row": 8607568  },569  {570   "path": "preparation/ligand-prep/ligprep_syk/ligprep_syk.sh",571   "sha256": "74a5a91a7b61cdd142d5505bd3cdf39dcd093e9a350270dd96a5523e1db9577a",572   "language": "Shell",573   "lines": 1,574   "truncated": false,575   "block": 18,576   "row": 8593577  },578  {579   "path": "preparation/ligand-prep/ligprep_thrombin_recurated/ligprep_thrombin_recurated.sh",580   "sha256": "58f2a4f4ca1d93d5dbe33b1f2cf4a3ac2b93e6e965aae49a107716f290e6deeb",581   "language": "Shell",582   "lines": 1,583   "truncated": false,584   "block": 18,585   "row": 8648586  },587  {588   "path": "preparation/ligand-prep/ligprep_tnks2/ligprep_tnks2.sh",589   "sha256": "326feda3268f513648c31f61373f213ca111d82c8d0e781af040e3595206f8ad",590   "language": "Shell",591   "lines": 1,592   "truncated": false,593   "block": 18,594   "row": 8615595  },596  {597   "path": "preparation/ligand-prep/ligprep_tyk2/ligprep_tyk2.sh",598   "sha256": "625d7f46507e344fe31731343e96df0e5072627c0446fdc24f28ddfd61870953",599   "language": "Shell",600   "lines": 1,601   "truncated": false,602   "block": 18,603   "row": 8601604  },605  {606   "path": "preparation/mappers/perses-mapper.py",607   "sha256": "2cab9395cebf7fa82ebb8e06a1a050c26a06f88c487602853518be6ecc816743",608   "language": "Python",609   "lines": 48,610   "truncated": false,611   "block": 17,612   "row": 22591613  },614  {615   "path": "setup.py",616   "sha256": "a4abd69c384ef278602beaf2870ac308cf9b00546208f6dd021e83a95ef8f9c8",617   "language": "Python",618   "lines": 60,619   "truncated": false,620   "block": 17,621   "row": 23457622  },623  {624   "path": "versioneer.py",625   "sha256": "328d164f93007dc5dcad8ec0821c6bfe638c6355e11a42d0f487ac9723fb8c1a",626   "language": "Python",627   "lines": 1822,628   "truncated": false,629   "block": 8,630   "row": 707631  }632 ]633}