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.
05.6k
1{2 "format": "oscr-script-manifest/1",3 "repository": "github.com/microsoft/ai2bmd",4 "url": "https://github.com/microsoft/AI2BMD/tree/ViSNet/chignolin_data",5 "host": "github.com",6 "commit": "734b4de28340e4f5c0cfaa715fd92e66fa50e593",7 "license": "MIT",8 "license_confirmed_by": "license file LICENSE",9 "redistribution": "yes",10 "files": [11 {12 "path": "LICENSE",13 "sha256": "c2cfccb812fe482101a8f04597dfc5a9991a6b2748266c47ac91b6a5aae15383",14 "language": "License",15 "lines": 21,16 "truncated": false,17 "block": 3,18 "row": 809419 },20 {21 "path": "README.md",22 "sha256": "27f50f770c5233c341a90762f1419edb30c5f03160997432bd25b16b06afde47",23 "language": "Text",24 "lines": 343,25 "truncated": false,26 "block": 10,27 "row": 2002028 },29 {30 "path": "src/AIMD/arguments.py",31 "sha256": "55a48c8e1808a6d2dd9b64a769f9c9a280d7b8e05ee2e76a49af85fd91a91049",32 "language": "Python",33 "lines": 227,34 "truncated": false,35 "block": 10,36 "row": 1447237 },38 {39 "path": "src/AIMD/fragment.py",40 "sha256": "e0a4cae37d7d7b1bba4f35f9e4892126f2ad546ccc9ac1f69675bda6aaeabf29",41 "language": "Python",42 "lines": 61,43 "truncated": false,44 "block": 10,45 "row": 1156346 },47 {48 "path": "src/AIMD/preprocess.py",49 "sha256": "bda565d00d39369a80c526c877029ac5604c0a1e0fc10dcf0b99350939fe4ad0",50 "language": "Python",51 "lines": 596,52 "truncated": false,53 "block": 10,54 "row": 1664055 },56 {57 "path": "src/AIMD/protein.py",58 "sha256": "d9a2721272f189255d2c2208a418da74d1a737ca26c8b4433fb0ed386547fefb",59 "language": "Python",60 "lines": 175,61 "truncated": false,62 "block": 10,63 "row": 1401564 },65 {66 "path": "src/AIMD/simulator.py",67 "sha256": "1a480b3da89b60fe2e626f968664a99e7e6456dc7ba89ed72eeaa075568984e2",68 "language": "Python",69 "lines": 313,70 "truncated": false,71 "block": 10,72 "row": 1573173 },74 {75 "path": "src/Calculators/async_utils.py",76 "sha256": "a41e5a9ea202ff7769468f69ed3905c687ba6c5066e64c05a4bb7d5f6acc6986",77 "language": "Python",78 "lines": 109,79 "truncated": false,80 "block": 10,81 "row": 1274682 },83 {84 "path": "src/Calculators/bonded.py",85 "sha256": "817f6a0b383838612feb0b173462d76f355a37085f0773b350786b1c734376f7",86 "language": "Python",87 "lines": 123,88 "truncated": false,89 "block": 10,90 "row": 1319091 },92 {93 "path": "src/Calculators/calculator.py",94 "sha256": "6815343635486134103c1e29c21008b8252c6b96c6dfcb9b9f80554c08c10550",95 "language": "Python",96 "lines": 23,97 "truncated": false,98 "block": 10,99 "row": 10424100 },101 {102 "path": "src/Calculators/combiner.py",103 "sha256": "ae0efbe92bce3acd11184f9c03090f9e690d9222892dd90edf1433fd422be0f9",104 "language": "Python",105 "lines": 55,106 "truncated": false,107 "block": 10,108 "row": 11490109 },110 {111 "path": "src/Calculators/device_strategy.py",112 "sha256": "7ab3e8bc8690f1eadb2c0c97367df909bf262dad750e4bdd074c65de62d6253f",113 "language": "Python",114 "lines": 265,115 "truncated": false,116 "block": 10,117 "row": 15042118 },119 {120 "path": "src/Calculators/fragment.py",121 "sha256": "5f8917169228c9f732995d0e4498a6e18fa470ebdb6ad7806b0b4bcff947e652",122 "language": "Python",123 "lines": 68,124 "truncated": false,125 "block": 10,126 "row": 11900127 },128 {129 "path": "src/Calculators/nonbonded.py",130 "sha256": "94799c114cbd891c1e52ece51b56d6f4fb5e53e09db7a17d64b7cc8ac3671e7b",131 "language": "Python",132 "lines": 63,133 "truncated": false,134 "block": 10,135 "row": 12117136 },137 {138 "path": "src/Calculators/pme.py",139 "sha256": "c4a650d0027015d72fd86bd9f5b2cb021c69e5739dca02b2b86bf206cd136fd4",140 "language": "Python",141 "lines": 214,142 "truncated": false,143 "block": 10,144 "row": 15254145 },146 {147 "path": "src/Calculators/qmmm.py",148 "sha256": "6a6c60c8b5a42f4357fe78a3550512fd3e2f4cd7c7ccb620f888e6e693d50777",149 "language": "Python",150 "lines": 82,151 "truncated": false,152 "block": 10,153 "row": 12342154 },155 {156 "path": "src/Calculators/tinker_async.py",157 "sha256": "85a3d8addbe1bdd65013822620619ee629df735fba90c7cd2681ff0d6209806b",158 "language": "Python",159 "lines": 200,160 "truncated": false,161 "block": 10,162 "row": 14682163 },164 {165 "path": "src/Calculators/visnet_calculator.py",166 "sha256": "068bfc623324c340a0acced7ae8e1e39dc0ecd6a101b195cac9d63eeb6daae22",167 "language": "Python",168 "lines": 204,169 "truncated": false,170 "block": 10,171 "row": 14482172 },173 {174 "path": "src/Fragmentation/__init__.py",175 "sha256": "146e87018476165ee4e77bc3f08275f7246fd8ee5b96d6cb8e968fad7a6d5696",176 "language": "Python",177 "lines": 3,178 "truncated": false,179 "block": 10,180 "row": 9708181 },182 {183 "path": "src/Fragmentation/basefrag.py",184 "sha256": "9139348803ffc8dec218b2e50cb8fc59ea4a6596397b815d705c231f9af6465e",185 "language": "Python",186 "lines": 167,187 "truncated": false,188 "block": 10,189 "row": 14419190 },191 {192 "path": "src/Fragmentation/distancefrag.py",193 "sha256": "7882c414973dcd7b4585d1105eb8d6e34c94f8cf0432ea98f78f04bdb98aa593",194 "language": "Python",195 "lines": 895,196 "truncated": false,197 "block": 10,198 "row": 17364199 },200 {201 "path": "src/Fragmentation/hydrogen/__init__.py",202 "sha256": "0be6c06108c103c147b98a50e4f8d1e4e44426dee68b79e32d6d035571c4134a",203 "language": "Python",204 "lines": 5,205 "truncated": false,206 "block": 10,207 "row": 9871208 },209 {210 "path": "src/Fragmentation/hydrogen/ctable.py",211 "sha256": "833a718d5b1d2fba1f51eb02b3ca9c00906e45d2414c41507635aaf55d16112a",212 "language": "Python",213 "lines": 252,214 "truncated": false,215 "block": 10,216 "row": 15282217 },218 {219 "path": "src/Fragmentation/hydrogen/energies.py",220 "sha256": "196f04d313a2806a18b4c40b5ffe21fc0d8df4937ccefcb098487c607f6c29dd",221 "language": "Python",222 "lines": 242,223 "truncated": false,224 "block": 10,225 "row": 15049226 },227 {228 "path": "src/Fragmentation/hydrogen/topology.py",229 "sha256": "169349616cd24e327c292cefecad48941119c53e06dbf357439ac8eca1deded6",230 "language": "Python",231 "lines": 180,232 "truncated": false,233 "block": 10,234 "row": 14412235 },236 {237 "path": "src/ViSNet/model/__init__.py",238 "sha256": "5a1627ca37b3141ecf38b8e5d0b80f10ae54534ce91bc21545273500e4721913",239 "language": "Python",240 "lines": 1,241 "truncated": false,242 "block": 10,243 "row": 9644244 },245 {246 "path": "src/ViSNet/model/output_modules.py",247 "sha256": "cfe1a2e6a0b641dc603a53d907b026c88e2ccd7174e6589d1bca7bc8e3966861",248 "language": "Python",249 "lines": 140,250 "truncated": false,251 "block": 10,252 "row": 13374253 },254 {255 "path": "src/ViSNet/model/priors.py",256 "sha256": "a51f10df78535313ce7806d19b100bee3e156f8d74be8c216f1a8cbfd8ecaef0",257 "language": "Python",258 "lines": 87,259 "truncated": false,260 "block": 10,261 "row": 12416262 },263 {264 "path": "src/ViSNet/model/utils.py",265 "sha256": "a6a56d4cc271a4db639520908284c29d6404d4a0d9d30b28c0f171268fb8f04d",266 "language": "Python",267 "lines": 341,268 "truncated": false,269 "block": 10,270 "row": 15544271 },272 {273 "path": "src/ViSNet/model/visnet.py",274 "sha256": "ee4840e0b0730592d7b29bd56c18d5436b1554c6806355923cf2062f31c42c92",275 "language": "Python",276 "lines": 166,277 "truncated": false,278 "block": 10,279 "row": 13849280 },281 {282 "path": "src/ViSNet/model/visnet_block.py",283 "sha256": "21c6bd656d9026880bb9ea4501c6b5219fee369e59df483a7d54c4dd6f5246a1",284 "language": "Python",285 "lines": 312,286 "truncated": false,287 "block": 10,288 "row": 15570289 },290 {291 "path": "src/main.py",292 "sha256": "f295a028c9ea86ef5cb57592882e4789bc6d4d3b35c8f126be1a8b5b6d0c185d",293 "language": "Python",294 "lines": 76,295 "truncated": false,296 "block": 10,297 "row": 12053298 },299 {300 "path": "src/utils/pdb.py",301 "sha256": "8d8e12d07e9487b00eb75665d83623999f133c73da5df3cc088cfce504a8e617",302 "language": "Python",303 "lines": 272,304 "truncated": false,305 "block": 10,306 "row": 15086307 },308 {309 "path": "src/utils/reference.py",310 "sha256": "58a5536e9aaaddc0cdb10e41ad02a0444841dcce9392a60be35d06fc77f6452e",311 "language": "Python",312 "lines": 285,313 "truncated": false,314 "block": 10,315 "row": 16482316 },317 {318 "path": "src/utils/signals.py",319 "sha256": "cf8d44e8bd6c68f99c78e32ba8013613a6da2c66bbe880331d3efd022e40280e",320 "language": "Python",321 "lines": 102,322 "truncated": false,323 "block": 10,324 "row": 12771325 },326 {327 "path": "src/utils/system.py",328 "sha256": "c7a85e7deaf7fb6c737dfab6b8952eefec65c7899a760ae9ab7c13b0128f3f71",329 "language": "Python",330 "lines": 45,331 "truncated": false,332 "block": 10,333 "row": 11538334 },335 {336 "path": "src/utils/traj2dcd.py",337 "sha256": "6f366330b2688e81d374a996165d8a2b5263877d6a8513cfe65f22631b203d3a",338 "language": "Python",339 "lines": 32,340 "truncated": false,341 "block": 10,342 "row": 10836343 },344 {345 "path": "src/utils/utils.py",346 "sha256": "68a4f4d0f74420d6617707c592f7b5c034680236f98deadf464037c35a598bce",347 "language": "Python",348 "lines": 244,349 "truncated": false,350 "block": 10,351 "row": 14673352 }353 ]354}