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/deepmodeling/uni-mol",4 "url": "https://github.com/deepmodeling/Uni-Mol",5 "host": "github.com",6 "commit": "90f52c41299a1a582da0f9765e9f87aa21faa16a",7 "license": "MIT",8 "license_confirmed_by": "license file LICENSE",9 "redistribution": "yes",10 "files": [11 {12 "path": "LICENSE",13 "sha256": "86df9d01a4cde3773da9a8c895e5b1699aa19ff899e130a7d2421e25770a350c",14 "language": "License",15 "lines": 21,16 "truncated": false,17 "block": 14,18 "row": 1693719 },20 {21 "path": "README.md",22 "sha256": "e8d49a82f4b2330a5ccda0500980d96cd52ea1115ea528436d2db9ec8a785b6e",23 "language": "Text",24 "lines": 172,25 "truncated": false,26 "block": 16,27 "row": 765128 },29 {30 "path": "docs/source/conf.py",31 "sha256": "f8760ad554e6f0838bbd873fe4f35a506af200493dfe1a4e5b1a6bae00a3d4bf",32 "language": "Python",33 "lines": 60,34 "truncated": false,35 "block": 15,36 "row": 1011237 },38 {39 "path": "unimol/notebooks/unimol_binding_pose_demo.ipynb",40 "sha256": "e8cca21a6eca57152627ab940b34906c65469493548108f5ca7880d5f921e3d5",41 "language": "Jupyter",42 "lines": 364,43 "truncated": false,44 "block": 14,45 "row": 1612246 },47 {48 "path": "unimol/notebooks/unimol_mol_property_demo.ipynb",49 "sha256": "c497a615e79c6df992791e78cfe931ed8ede39cbfd77db807214ce88f9453e8e",50 "language": "Jupyter",51 "lines": 239,52 "truncated": false,53 "block": 14,54 "row": 1582555 },56 {57 "path": "unimol/notebooks/unimol_mol_repr_demo.ipynb",58 "sha256": "312d8e993c2b1fc688ab194b29d470787f6059230eae711e6b8792f0bb234718",59 "language": "Jupyter",60 "lines": 208,61 "truncated": false,62 "block": 14,63 "row": 1572164 },65 {66 "path": "unimol/notebooks/unimol_pocket_repr_demo.ipynb",67 "sha256": "15e0575d3d708378de1ce58bc4209337bba2a2c0a5cba4027356a1c055bf9371",68 "language": "Jupyter",69 "lines": 174,70 "truncated": false,71 "block": 14,72 "row": 1549573 },74 {75 "path": "unimol/notebooks/unimol_posebuster_demo.ipynb",76 "sha256": "039e4e1a7e6a1c103fd57a5112c20f97fdc64e86fa00ffa587828505eba895e1",77 "language": "Jupyter",78 "lines": 305,79 "truncated": false,80 "block": 14,81 "row": 1597382 },83 {84 "path": "unimol/setup.py",85 "sha256": "15e97f2ac00c6a72a13a3ac7aff83ec5f48995c7855e49d62a92f16d12a8f6c5",86 "language": "Python",87 "lines": 33,88 "truncated": false,89 "block": 15,90 "row": 831091 },92 {93 "path": "unimol/unimol/__init__.py",94 "sha256": "5d5e18f31c064c2a8b6a0d6b2fdb8c875e74059c37992b9c52a1689e93218235",95 "language": "Python",96 "lines": 6,97 "truncated": false,98 "block": 15,99 "row": 5833100 },101 {102 "path": "unimol/unimol/data/__init__.py",103 "sha256": "be47817921efc849ef0e58eca08a617ca45ebf7e65ca1398c36ae1042c339cf0",104 "language": "Python",105 "lines": 42,106 "truncated": false,107 "block": 15,108 "row": 8926109 },110 {111 "path": "unimol/unimol/data/add_2d_conformer_dataset.py",112 "sha256": "4e777a9c9cca54a4edcb7aff7da09574ebd006b2f0bf3c15e8a8a3ae08ed857e",113 "language": "Python",114 "lines": 46,115 "truncated": false,116 "block": 15,117 "row": 9610118 },119 {120 "path": "unimol/unimol/data/atom_type_dataset.py",121 "sha256": "97da8f9f1215ba495fb27a8c20b8d5dc4fa315bb84d03eec6f331994b482e7be",122 "language": "Python",123 "lines": 34,124 "truncated": false,125 "block": 15,126 "row": 8481127 },128 {129 "path": "unimol/unimol/data/conformer_sample_dataset.py",130 "sha256": "14fffed6dfd1b2994d3fe5f2980f7e256914a0d78ea0410c7e3acc8931352f6a",131 "language": "Python",132 "lines": 280,133 "truncated": false,134 "block": 15,135 "row": 21816136 },137 {138 "path": "unimol/unimol/data/coord_pad_dataset.py",139 "sha256": "6460d06e8f22807a0ec64c038f0c2a59b14a4771ed1d662e36ec1f026797eea7",140 "language": "Python",141 "lines": 82,142 "truncated": false,143 "block": 15,144 "row": 12327145 },146 {147 "path": "unimol/unimol/data/cropping_dataset.py",148 "sha256": "fcb6246b340ef027343c9b23dcad10318451959ad990b642fe63c34055f50fb2",149 "language": "Python",150 "lines": 220,151 "truncated": false,152 "block": 15,153 "row": 20298154 },155 {156 "path": "unimol/unimol/data/data_utils.py",157 "sha256": "57d1cee74aa7234111d5c35d63f1edd1c92d3b2623a6073ea54244f8b40149b2",158 "language": "Python",159 "lines": 23,160 "truncated": false,161 "block": 15,162 "row": 7222163 },164 {165 "path": "unimol/unimol/data/distance_dataset.py",166 "sha256": "f48494e4b921e7995f03194444794c19dcfa7085d49374627d7e9cae8d71ab29",167 "language": "Python",168 "lines": 47,169 "truncated": false,170 "block": 15,171 "row": 9757172 },173 {174 "path": "unimol/unimol/data/from_str_dataset.py",175 "sha256": "d70ef3d615c7461a33e3ab9907cef7b9f0798ac95cf9509dcd44b9a13204e3d1",176 "language": "Python",177 "lines": 19,178 "truncated": false,179 "block": 15,180 "row": 6751181 },182 {183 "path": "unimol/unimol/data/key_dataset.py",184 "sha256": "e69aa64ac4b2d3c564e20f513e36de5f8d4c4c5be2883fdc6e887295b2b7099b",185 "language": "Python",186 "lines": 19,187 "truncated": false,188 "block": 15,189 "row": 6920190 },191 {192 "path": "unimol/unimol/data/lmdb_dataset.py",193 "sha256": "5d5a5e5aedd240195044c2829e54936ffa7d474263bd96d8d28ebeee31d79a94",194 "language": "Python",195 "lines": 47,196 "truncated": false,197 "block": 15,198 "row": 9028199 },200 {201 "path": "unimol/unimol/data/mask_points_dataset.py",202 "sha256": "8c2b1bf511ab6f0442d1d3965b55e043066de00ce02aaa85750576b8b6df0c21",203 "language": "Python",204 "lines": 267,205 "truncated": false,206 "block": 15,207 "row": 21754208 },209 {210 "path": "unimol/unimol/data/normalize_dataset.py",211 "sha256": "ae80614faf2476a966bfa233d1e45318f4fae8d5036e492d8264cb8493551fce",212 "language": "Python",213 "lines": 68,214 "truncated": false,215 "block": 15,216 "row": 11930217 },218 {219 "path": "unimol/unimol/data/prepend_and_append_2d_dataset.py",220 "sha256": "f63ec1274f1e8fbb0d6f6cab2277db97e5b67036355feb65f893f804d1735bd6",221 "language": "Python",222 "lines": 23,223 "truncated": false,224 "block": 15,225 "row": 7575226 },227 {228 "path": "unimol/unimol/data/remove_hydrogen_dataset.py",229 "sha256": "440b963e4900fe9ec9f8ae133c92bc41b29ed23d47e3b30daf5d1a868484ae8d",230 "language": "Python",231 "lines": 149,232 "truncated": false,233 "block": 15,234 "row": 16889235 },236 {237 "path": "unimol/unimol/data/tta_dataset.py",238 "sha256": "6ff60fd07a89473773cae7dab3f941acf787920e6f6cfa14845c4e38d2d6df9c",239 "language": "Python",240 "lines": 110,241 "truncated": false,242 "block": 15,243 "row": 14951244 },245 {246 "path": "unimol/unimol/infer.py",247 "sha256": "d4d4a1305309fd7be31706e389624f7918d3afeda281a0c28c5a28e8640044bd",248 "language": "Python",249 "lines": 120,250 "truncated": false,251 "block": 15,252 "row": 14982253 },254 {255 "path": "unimol/unimol/losses/__init__.py",256 "sha256": "6700b816629b60026b4b23c3194c5f408d76496c6e594cbcdad6e0617a626ca6",257 "language": "Python",258 "lines": 7,259 "truncated": false,260 "block": 15,261 "row": 6264262 },263 {264 "path": "unimol/unimol/losses/conf_gen.py",265 "sha256": "b14ac3c681fd6b32bb0f369ed0a72cd4b7cc9f914b2fe7cc0509b9628b0e466c",266 "language": "Python",267 "lines": 148,268 "truncated": false,269 "block": 15,270 "row": 18023271 },272 {273 "path": "unimol/unimol/losses/cross_entropy.py",274 "sha256": "1e85cbbb3091f9ec40cd5d6de6368e23fd13cc3855d419d8ab18cc8e96e59664",275 "language": "Python",276 "lines": 299,277 "truncated": false,278 "block": 15,279 "row": 22927280 },281 {282 "path": "unimol/unimol/losses/docking_pose.py",283 "sha256": "ef9f5e8e56c6516df18853b6e24fc235be5a78d9b2ea4860268cc9470b98b620",284 "language": "Python",285 "lines": 120,286 "truncated": false,287 "block": 15,288 "row": 17098289 },290 {291 "path": "unimol/unimol/losses/reg_loss.py",292 "sha256": "d06bc866e525daa1c13a7ce599ddc68cc2030dcd2466dc964622c586c1e88955",293 "language": "Python",294 "lines": 267,295 "truncated": false,296 "block": 15,297 "row": 22511298 },299 {300 "path": "unimol/unimol/losses/unimol.py",301 "sha256": "d392db5757938f53c435d4103e499533ccd9b2603101be9c5bba40b84ceeddb5",302 "language": "Python",303 "lines": 227,304 "truncated": false,305 "block": 15,306 "row": 21261307 },308 {309 "path": "unimol/unimol/models/__init__.py",310 "sha256": "3cfe01738e2c2a95a7efbc652977b736fc8a8942918f312e7a1ad23cc308c7c4",311 "language": "Python",312 "lines": 4,313 "truncated": false,314 "block": 15,315 "row": 6022316 },317 {318 "path": "unimol/unimol/models/conf_gen.py",319 "sha256": "02b4d1eab055fffa9be995ed29d22e25dc15a0d4720742526c6242646cb5eff9",320 "language": "Python",321 "lines": 169,322 "truncated": false,323 "block": 15,324 "row": 18965325 },326 {327 "path": "unimol/unimol/models/docking_pose.py",328 "sha256": "ed5aa6e1fad7f54cb69ffa4122e4a20c677ac918174950debd728dfbf04591f2",329 "language": "Python",330 "lines": 292,331 "truncated": false,332 "block": 15,333 "row": 22505334 },335 {336 "path": "unimol/unimol/models/transformer_encoder_with_pair.py",337 "sha256": "780d736055811a68431d84f0c2ddfaf9424381d3c15d95b416e491ec94c6ca3e",338 "language": "Python",339 "lines": 143,340 "truncated": false,341 "block": 15,342 "row": 17150343 },344 {345 "path": "unimol/unimol/models/unimol.py",346 "sha256": "4f0b2444a9ce899455bba3add3b07773cbb8533f0fd5dd478bbce797d8fac62f",347 "language": "Python",348 "lines": 447,349 "truncated": false,350 "block": 15,351 "row": 24112352 },353 {354 "path": "unimol/unimol/tasks/__init__.py",355 "sha256": "e71a2425a0bf5cd0caafb0bcdc2b47745ad1a7b51f4fe73bd067fac789909b47",356 "language": "Python",357 "lines": 7,358 "truncated": false,359 "block": 15,360 "row": 6261361 },362 {363 "path": "unimol/unimol/tasks/docking_pose.py",364 "sha256": "368f5c4ee6ccfa0c01c584d2c2baa0541aa42fa423748890afcf1f9e30047a83",365 "language": "Python",366 "lines": 303,367 "truncated": false,368 "block": 15,369 "row": 22494370 },371 {372 "path": "unimol/unimol/tasks/unimol.py",373 "sha256": "2acb50f99c23e8b0b98035517504e64ac636423c6c8bda90b1c42cb08387bf10",374 "language": "Python",375 "lines": 254,376 "truncated": false,377 "block": 15,378 "row": 21154379 },380 {381 "path": "unimol/unimol/tasks/unimol_conf_gen.py",382 "sha256": "c19b7b264b6dbf344bee68231d44486d84d66a1463c186a6bf624cf7e80f9b53",383 "language": "Python",384 "lines": 193,385 "truncated": false,386 "block": 15,387 "row": 19046388 },389 {390 "path": "unimol/unimol/tasks/unimol_finetune.py",391 "sha256": "27871831ba68feaabc21f37c69adf74e689c95e04b42f56307111c92da4ecffe",392 "language": "Python",393 "lines": 285,394 "truncated": false,395 "block": 15,396 "row": 21312397 },398 {399 "path": "unimol/unimol/tasks/unimol_pocket.py",400 "sha256": "4a56e0ed2cffc1ac1390b3f1b002241417ea0e97312698644833e37a2854c1a3",401 "language": "Python",402 "lines": 217,403 "truncated": false,404 "block": 15,405 "row": 20180406 },407 {408 "path": "unimol/unimol/tasks/unimol_pocket_finetune.py",409 "sha256": "3e4952b929c204351716019193e9e60709fa897759505d83c92c48cc27629e90",410 "language": "Python",411 "lines": 211,412 "truncated": false,413 "block": 15,414 "row": 19479415 },416 {417 "path": "unimol/unimol/utils/conf_gen_cal_metrics.py",418 "sha256": "0388d26f87f092bc0cf7b517a13071f7a4ff215db9970505b07b2564d646acc3",419 "language": "Python",420 "lines": 437,421 "truncated": false,422 "block": 15,423 "row": 24115424 },425 {426 "path": "unimol/unimol/utils/conformer_model.py",427 "sha256": "e136fbf1185732471522c984e6b89a91ae9b8ffcd875bf400458aeb5c9407c75",428 "language": "Python",429 "lines": 511,430 "truncated": false,431 "block": 15,432 "row": 25023433 },434 {435 "path": "unimol/unimol/utils/coordinate_model.py",436 "sha256": "58717e783a2311b99e9c64d26cafdf10681fb2884f4eeeb28b18c0e011ac43a2",437 "language": "Python",438 "lines": 215,439 "truncated": false,440 "block": 15,441 "row": 19009442 },443 {444 "path": "unimol/unimol/utils/docking.py",445 "sha256": "ad1ea01f87482e8af1287058cfc5319d2900323ab0ca14ba967409559ea8c26c",446 "language": "Python",447 "lines": 153,448 "truncated": false,449 "block": 15,450 "row": 16201451 },452 {453 "path": "unimol/unimol/utils/docking_utils.py",454 "sha256": "e33aaf9b2d966abe1da92a5ed91507c730bd736487a0fda66526a196559377ce",455 "language": "Python",456 "lines": 277,457 "truncated": false,458 "block": 15,459 "row": 22160460 },461 {462 "path": "unimol2/unimol2/__init__.py",463 "sha256": "95cea79b3195c916c6c11dc305b25c1b050f2bb9d70601d82256f3fea9cd13c3",464 "language": "Python",465 "lines": 5,466 "truncated": false,467 "block": 15,468 "row": 5784469 },470 {471 "path": "unimol2/unimol2/data/__init__.py",472 "sha256": "254228cb2f158cf464a36f0bef989fa2e9cea656a6df5ca06e925bd72f57d01f",473 "language": "Python",474 "lines": 24,475 "truncated": false,476 "block": 15,477 "row": 7564478 },479 {480 "path": "unimol2/unimol2/data/add_2d_conformer_dataset.py",481 "sha256": "9b2e0bfc08efa43cae0defffaea55a0db4785596566828a865fc2b14ffcdc01c",482 "language": "Python",483 "lines": 50,484 "truncated": false,485 "block": 15,486 "row": 9728487 },488 {489 "path": "unimol2/unimol2/data/conformer_sample_dataset.py",490 "sha256": "9a30045687f598c2852aa1409daded20c826d9d79d57ed7ecccfbaf7abbd4cc5",491 "language": "Python",492 "lines": 44,493 "truncated": false,494 "block": 15,495 "row": 9591496 },497 {498 "path": "unimol2/unimol2/data/cropping_dataset.py",499 "sha256": "c53632f927a38dde812c0fafd2e7862998a04326bb9153ac5a69710c10383f57",500 "language": "Python",501 "lines": 46,502 "truncated": false,503 "block": 15,504 "row": 10001505 },506 {507 "path": "unimol2/unimol2/data/data_utils.py",508 "sha256": "57d1cee74aa7234111d5c35d63f1edd1c92d3b2623a6073ea54244f8b40149b2",509 "language": "Python",510 "lines": 23,511 "truncated": false,512 "block": 15,513 "row": 7222514 },515 {516 "path": "unimol2/unimol2/data/graph_features.py",517 "sha256": "17c1b8631add3986f39a88825b693e9fe88440622f02fbb0edd2254519f34e6e",518 "language": "Python",519 "lines": 307,520 "truncated": false,521 "block": 15,522 "row": 21342523 },524 {525 "path": "unimol2/unimol2/data/index_atom_dataset.py",526 "sha256": "523cec5eb5ba5a224a96d62f763753b2a7a14d8b25020c200664fd944a017638",527 "language": "Python",528 "lines": 38,529 "truncated": false,530 "block": 15,531 "row": 8273532 },533 {534 "path": "unimol2/unimol2/data/key_dataset.py",535 "sha256": "e69aa64ac4b2d3c564e20f513e36de5f8d4c4c5be2883fdc6e887295b2b7099b",536 "language": "Python",537 "lines": 19,538 "truncated": false,539 "block": 15,540 "row": 6920541 },542 {543 "path": "unimol2/unimol2/data/lmdb_dataset.py",544 "sha256": "a79511be36217ffdd9a2ec35c1375acda71723d800b4eefad90f1544d62af35a",545 "language": "Python",546 "lines": 98,547 "truncated": false,548 "block": 15,549 "row": 14646550 },551 {552 "path": "unimol2/unimol2/data/molecule_dataset.py",553 "sha256": "491a563eb52fa2d83671ce22fcd0387893f958da88a1ec16f139476a3d6b8f54",554 "language": "Python",555 "lines": 332,556 "truncated": false,557 "block": 15,558 "row": 22401559 },560 {561 "path": "unimol2/unimol2/data/noised_points_dataset.py",562 "sha256": "7ad04ee8078eadd32547dc29488bf6381a2b9d744f329e4e93a5aef40fcfe4b1",563 "language": "Python",564 "lines": 225,565 "truncated": false,566 "block": 15,567 "row": 20410568 },569 {570 "path": "unimol2/unimol2/data/normalize_dataset.py",571 "sha256": "fd5eb4a34257be7242f2246e96602fda30c38d0ab24db74a882d4629cbc22ee3",572 "language": "Python",573 "lines": 71,574 "truncated": false,575 "block": 15,576 "row": 12408577 },578 {579 "path": "unimol2/unimol2/data/remove_hydrogen_dataset.py",580 "sha256": "3864588a95d8b24476a17186b07420002d74444fdcad06a80645e53d4e355fd9",581 "language": "Python",582 "lines": 48,583 "truncated": false,584 "block": 15,585 "row": 9587586 },587 {588 "path": "unimol2/unimol2/data/tta_dataset.py",589 "sha256": "29542e844b0bed14c1764618f172a0cade200d2db7601d5792435b316c85fe2d",590 "language": "Python",591 "lines": 42,592 "truncated": false,593 "block": 15,594 "row": 9257595 },596 {597 "path": "unimol2/unimol2/data/unimol2_dataset.py",598 "sha256": "e8e89bdcbf66738586b9c572186798b148c936f7c4492e1a0fdb044fd27ccfd5",599 "language": "Python",600 "lines": 450,601 "truncated": false,602 "block": 15,603 "row": 23876604 },605 {606 "path": "unimol2/unimol2/infer.py",607 "sha256": "a3fefdfdb6bd115a42d9cb07b8622c2b56391e8021b416ebb99283803229f142",608 "language": "Python",609 "lines": 116,610 "truncated": false,611 "block": 15,612 "row": 14757613 },614 {615 "path": "unimol2/unimol2/losses/__init__.py",616 "sha256": "64fd5cb1c78a9fca6e0ef70125d7954edfafe3a12bfbd43d144f4587b07cbbf5",617 "language": "Python",618 "lines": 7,619 "truncated": false,620 "block": 15,621 "row": 6266622 },623 {624 "path": "unimol2/unimol2/losses/cross_entropy.py",625 "sha256": "4c1855cfeb28457d44972b742e2eb162eba581b38c19f860eaf1000e4b4370af",626 "language": "Python",627 "lines": 223,628 "truncated": false,629 "block": 15,630 "row": 21262631 },632 {633 "path": "unimol2/unimol2/losses/reg_loss.py",634 "sha256": "188a134b7c293bea1b710f3b4f922b1ec169c4c38fe1d5b0a24d212d47faad29",635 "language": "Python",636 "lines": 201,637 "truncated": false,638 "block": 15,639 "row": 20684640 },641 {642 "path": "unimol2/unimol2/losses/unimol2.py",643 "sha256": "97bf40c117dfa5195171fbe59b3c5354264fb94e5d7b792f131c8dc039b2608c",644 "language": "Python",645 "lines": 211,646 "truncated": false,647 "block": 15,648 "row": 20779649 },650 {651 "path": "unimol2/unimol2/models/__init__.py",652 "sha256": "fafb5b7152753619265acdfa0944deea58935868617d2e28491a204783283097",653 "language": "Python",654 "lines": 2,655 "truncated": false,656 "block": 15,657 "row": 5802658 },659 {660 "path": "unimol2/unimol2/models/layers.py",661 "sha256": "90fbf6939f70c8ad9a9e9995bd4f9ff7c74cfbc0ccf0f1b332256db968a299ea",662 "language": "Python",663 "lines": 651,664 "truncated": false,665 "block": 15,666 "row": 25036667 },668 {669 "path": "unimol2/unimol2/models/transformer_encoder_with_pair.py",670 "sha256": "afbdc907f45d74269e474ec169694c1e3f7b2f4a369cd0e7639bbd1e9f3230ca",671 "language": "Python",672 "lines": 92,673 "truncated": false,674 "block": 15,675 "row": 12970676 },677 {678 "path": "unimol2/unimol2/models/unimol2.py",679 "sha256": "dbfdfbabf2a844dbe742828167624e958a5a31d6c094f5a1ca037f115c5ce3cc",680 "language": "Python",681 "lines": 544,682 "truncated": false,683 "block": 15,684 "row": 24884685 },686 {687 "path": "unimol2/unimol2/tasks/__init__.py",688 "sha256": "3cfb64c6ceb7b660f069e7c14f1bc4a104b71e5102f82ae6fab4b41e0a0a3462",689 "language": "Python",690 "lines": 7,691 "truncated": false,692 "block": 15,693 "row": 6262694 },695 {696 "path": "unimol2/unimol2/tasks/unimol2.py",697 "sha256": "3d6c9cd5c2cd46834527158fb10e586881493b3b02a62b6a84366d68d21190cb",698 "language": "Python",699 "lines": 182,700 "truncated": false,701 "block": 15,702 "row": 18213703 },704 {705 "path": "unimol2/unimol2/tasks/unimol_finetune.py",706 "sha256": "9becbf20acf6aa5dbaabd493ba04d234328a8722c2d070b62991c82b17dfdedf",707 "language": "Python",708 "lines": 239,709 "truncated": false,710 "block": 15,711 "row": 20007712 },713 {714 "path": "unimol_docking_v2/interface/demo.py",715 "sha256": "d4b903b55a1a931dc1ecf073a88409cbed427b1980e3382b19f0d7268e4f1756",716 "language": "Python",717 "lines": 189,718 "truncated": false,719 "block": 15,720 "row": 19622721 },722 {723 "path": "unimol_docking_v2/interface/demo.sh",724 "sha256": "9284aa7f165df12ebb918ead8a9a522fbb3619aa5282797bba74f7b6f3553f27",725 "language": "Shell",726 "lines": 8,727 "truncated": false,728 "block": 16,729 "row": 4907730 },731 {732 "path": "unimol_docking_v2/interface/demo_batch_one2one.sh",733 "sha256": "286a5b09392e6f12cdfbd8ce20898d43cd09c418aea4e79fd0c4276406c2d947",734 "language": "Shell",735 "lines": 5,736 "truncated": false,737 "block": 16,738 "row": 4699739 },740 {741 "path": "unimol_docking_v2/interface/posebuster_demo.ipynb",742 "sha256": "67c2acad8f1867022e2d06d4ce3e2f53b861024c71c5405dc71103259cb9c52e",743 "language": "Jupyter",744 "lines": 176,745 "truncated": false,746 "block": 14,747 "row": 15669748 },749 {750 "path": "unimol_docking_v2/interface/predictor/__init__.py",751 "sha256": "cb51b7b9fda688c3d6376a95823e32bf1fb5297c4b1d994b02a700e58f942ec7",752 "language": "Python",753 "lines": 2,754 "truncated": false,755 "block": 15,756 "row": 5714757 },758 {759 "path": "unimol_docking_v2/interface/predictor/processor.py",760 "sha256": "e797f6c32c6b318f507655b435ce32ec19d2afe0ba0061b9ff3f4206d3de5051",761 "language": "Python",762 "lines": 448,763 "truncated": false,764 "block": 15,765 "row": 24872766 },767 {768 "path": "unimol_docking_v2/interface/predictor/unimol_predictor.py",769 "sha256": "6f40be88e55e52988060eade3edb1ca17506464621fb43403b388e736e91b688",770 "language": "Python",771 "lines": 97,772 "truncated": false,773 "block": 15,774 "row": 17711775 },776 {777 "path": "unimol_docking_v2/train.sh",778 "sha256": "1f61806d4b43dfb4041a85d9024ebfc56b1a760c7f4f59c739cf0eedee26aa89",779 "language": "Shell",780 "lines": 35,781 "truncated": false,782 "block": 16,783 "row": 5879784 },785 {786 "path": "unimol_docking_v2/unimol/__init__.py",787 "sha256": "ccd3a7e095a50e91cede9f83799df8784b4a0e4edcbd25682a0652faae691ec6",788 "language": "Python",789 "lines": 5,790 "truncated": false,791 "block": 15,792 "row": 5776793 },794 {795 "path": "unimol_docking_v2/unimol/data/__init__.py",796 "sha256": "2eb7a789941386277828e0071059a6c478b46e1f34d2eb81cb69f87cf9fbd3c6",797 "language": "Python",798 "lines": 28,799 "truncated": false,800 "block": 15,801 "row": 7596802 },803 {804 "path": "unimol_docking_v2/unimol/data/conformer_sample_dataset.py",805 "sha256": "96315b9229c370b30d6920c7a83f39febe98dafb5861b2ef2589285ce0cbaa73",806 "language": "Python",807 "lines": 74,808 "truncated": false,809 "block": 15,810 "row": 12283811 },812 {813 "path": "unimol_docking_v2/unimol/data/coord_pad_dataset.py",814 "sha256": "6460d06e8f22807a0ec64c038f0c2a59b14a4771ed1d662e36ec1f026797eea7",815 "language": "Python",816 "lines": 82,817 "truncated": false,818 "block": 15,819 "row": 12327820 },821 {822 "path": "unimol_docking_v2/unimol/data/cropping_dataset.py",823 "sha256": "fed0cd91df5b7135b717754d4c0d02b299f535df6fdd99b859660e095b8e94cb",824 "language": "Python",825 "lines": 67,826 "truncated": false,827 "block": 15,828 "row": 11792829 },830 {831 "path": "unimol_docking_v2/unimol/data/data_utils.py",832 "sha256": "57d1cee74aa7234111d5c35d63f1edd1c92d3b2623a6073ea54244f8b40149b2",833 "language": "Python",834 "lines": 23,835 "truncated": false,836 "block": 15,837 "row": 7222838 },839 {840 "path": "unimol_docking_v2/unimol/data/distance_dataset.py",841 "sha256": "f48494e4b921e7995f03194444794c19dcfa7085d49374627d7e9cae8d71ab29",842 "language": "Python",843 "lines": 47,844 "truncated": false,845 "block": 15,846 "row": 9757847 },848 {849 "path": "unimol_docking_v2/unimol/data/key_dataset.py",850 "sha256": "e69aa64ac4b2d3c564e20f513e36de5f8d4c4c5be2883fdc6e887295b2b7099b",851 "language": "Python",852 "lines": 19,853 "truncated": false,854 "block": 15,855 "row": 6920856 },857 {858 "path": "unimol_docking_v2/unimol/data/lmdb_dataset.py",859 "sha256": "5d5a5e5aedd240195044c2829e54936ffa7d474263bd96d8d28ebeee31d79a94",860 "language": "Python",861 "lines": 47,862 "truncated": false,863 "block": 15,864 "row": 9028865 },866 {867 "path": "unimol_docking_v2/unimol/data/normalize_dataset.py",868 "sha256": "ae80614faf2476a966bfa233d1e45318f4fae8d5036e492d8264cb8493551fce",869 "language": "Python",870 "lines": 68,871 "truncated": false,872 "block": 15,873 "row": 11930874 },875 {876 "path": "unimol_docking_v2/unimol/data/prepend_and_append_2d_dataset.py",877 "sha256": "f63ec1274f1e8fbb0d6f6cab2277db97e5b67036355feb65f893f804d1735bd6",878 "language": "Python",879 "lines": 23,880 "truncated": false,881 "block": 15,882 "row": 7575883 },884 {885 "path": "unimol_docking_v2/unimol/data/realign_ligand_dataset.py",886 "sha256": "27de14c514cd8efa42fbf1f6280ddb20fadaf2658bb80939861d7d2606473a50",887 "language": "Python",888 "lines": 74,889 "truncated": false,890 "block": 15,891 "row": 12266892 },893 {894 "path": "unimol_docking_v2/unimol/data/remove_hydrogen_dataset.py",895 "sha256": "3567a413b2664e7c5f3117adacd9513fd120eff3303e31e99f75e03c0d8d172a",896 "language": "Python",897 "lines": 61,898 "truncated": false,899 "block": 15,900 "row": 11044901 },902 {903 "path": "unimol_docking_v2/unimol/data/tta_dataset.py",904 "sha256": "2cce61bc599589d4b913303fc657338f163738bc1263b67347f8600d52c10443",905 "language": "Python",906 "lines": 77,907 "truncated": false,908 "block": 15,909 "row": 12531910 },911 {912 "path": "unimol_docking_v2/unimol/infer.py",913 "sha256": "1c28020c4e13f8ea508e6c7f6fc58d72ba26a0b2d024b4530e6a7c6adc7ee50b",914 "language": "Python",915 "lines": 115,916 "truncated": false,917 "block": 15,918 "row": 14654919 },920 {921 "path": "unimol_docking_v2/unimol/losses/__init__.py",922 "sha256": "6700b816629b60026b4b23c3194c5f408d76496c6e594cbcdad6e0617a626ca6",923 "language": "Python",924 "lines": 7,925 "truncated": false,926 "block": 15,927 "row": 6264928 },929 {930 "path": "unimol_docking_v2/unimol/losses/docking_pose_v2.py",931 "sha256": "598dcfc19d28540b074b7354f652eb4f08b862a49a30aa6352643c6bdf6db8f3",932 "language": "Python",933 "lines": 163,934 "truncated": false,935 "block": 15,936 "row": 20015937 },938 {939 "path": "unimol_docking_v2/unimol/models/__init__.py",940 "sha256": "c029e9be97dded808e1ed6208953fb71a05b8fa9c8d1300b2fc4b12235e9bbe0",941 "language": "Python",942 "lines": 3,943 "truncated": false,944 "block": 15,945 "row": 5928946 },947 {948 "path": "unimol_docking_v2/unimol/models/docking_pose_v2.py",949 "sha256": "df7620c2c1ba6799b49c8c196b5674997988b08ad1db08cdbb1063915520daee",950 "language": "Python",951 "lines": 356,952 "truncated": false,953 "block": 15,954 "row": 24441955 },956 {957 "path": "unimol_docking_v2/unimol/models/transformer_encoder_with_pair.py",958 "sha256": "780d736055811a68431d84f0c2ddfaf9424381d3c15d95b416e491ec94c6ca3e",959 "language": "Python",960 "lines": 143,961 "truncated": false,962 "block": 15,963 "row": 17150964 },965 {966 "path": "unimol_docking_v2/unimol/models/unimol.py",967 "sha256": "d992f62d443aa39102f9b8c494f78c518e069d1d86271e2248b157b65881ea4a",968 "language": "Python",969 "lines": 446,970 "truncated": false,971 "block": 15,972 "row": 24108973 },974 {975 "path": "unimol_docking_v2/unimol/scripts/6tsr.py",976 "sha256": "395e97bcdee5a80ec48d3ff93a0d7a2558b94cf8e161f9e44cee4c47b57f49a5",977 "language": "Python",978 "lines": 608,979 "truncated": false,980 "block": 15,981 "row": 25679982 },983 {984 "path": "unimol_docking_v2/unimol/tasks/__init__.py",985 "sha256": "e71a2425a0bf5cd0caafb0bcdc2b47745ad1a7b51f4fe73bd067fac789909b47",986 "language": "Python",987 "lines": 7,988 "truncated": false,989 "block": 15,990 "row": 6261991 },992 {993 "path": "unimol_docking_v2/unimol/tasks/docking_pose_v2.py",994 "sha256": "9c384e76bae961cc74564a1185ffe538392f0956d662a7b36532d66aded8b92c",995 "language": "Python",996 "lines": 257,997 "truncated": false,998 "block": 15,999 "row": 225801000 },1001 {1002 "path": "unimol_plus/inference.py",1003 "sha256": "50bed8b8d54c79f7d4609aa26b77e6a97d21487d1d73403db2c58ac583a7cb92",1004 "language": "Python",1005 "lines": 152,1006 "truncated": false,1007 "block": 15,1008 "row": 166881009 },1010 {1011 "path": "unimol_plus/inference.sh",1012 "sha256": "8d001c23f65f8a80e6615e68d377aee5134659b492c4e3775bec24ad81f80ff9",1013 "language": "Shell",1014 "lines": 20,1015 "truncated": false,1016 "block": 16,1017 "row": 55681018 },1019 {1020 "path": "unimol_plus/scripts/download.sh",1021 "sha256": "eb55a02e8a013c345bf62de93dec1e2e437680c6d62d53780fdaa5f026a53cb1",1022 "language": "Shell",1023 "lines": 7,1024 "truncated": false,1025 "block": 13,1026 "row": 44361027 },1028 {1029 "path": "unimol_plus/scripts/get_3d_lmdb.py",1030 "sha256": "7dd1ac025983b44bc0863c0dcde171d63348486f619e3a3fdd0006eef802f26d",1031 "language": "Python",1032 "lines": 394,1033 "truncated": false,1034 "block": 12,1035 "row": 183511036 },1037 {1038 "path": "unimol_plus/scripts/get_label3d_lmdb.py",1039 "sha256": "c5006e3dcaf59f18c9067f1496da27734772485bf532c204e05f7c10050bef10",1040 "language": "Python",1041 "lines": 44,1042 "truncated": false,1043 "block": 12,1044 "row": 60661045 },1046 {1047 "path": "unimol_plus/scripts/make_oc20_test_submission.py",1048 "sha256": "4dba5919a010a7e25f45a731577ec4f1c2f5012f9e9a5cc2e1c9bcefae71e9de",1049 "language": "Python",1050 "lines": 45,1051 "truncated": false,1052 "block": 12,1053 "row": 60091054 },1055 {1056 "path": "unimol_plus/scripts/make_pcq_test_dev_submission.py",1057 "sha256": "f493f7f5046cffb5b015fe1852a83a931663813e6ac99637d7dacc93d7834697",1058 "language": "Python",1059 "lines": 85,1060 "truncated": false,1061 "block": 12,1062 "row": 87381063 },1064 {1065 "path": "unimol_plus/scripts/oc20_preprocess.py",1066 "sha256": "3b6e30cd5df548985d359927dab24c0c7f0bc32611f0139f9b8a2d8ab6671079",1067 "language": "Python",1068 "lines": 104,1069 "truncated": false,1070 "block": 12,1071 "row": 113761072 },1073 {1074 "path": "unimol_plus/setup.py",1075 "sha256": "1f7b1cba939b43d12494358e1b1bfec41c8014d3a5065e38ea33903aa7e2356d",1076 "language": "Python",1077 "lines": 32,1078 "truncated": false,1079 "block": 12,1080 "row": 59841081 },1082 {1083 "path": "unimol_plus/train_oc20.sh",1084 "sha256": "5b857eae0e507171dfd262164bf896561601713efad7054f93856fbd11bc31b1",1085 "language": "Shell",1086 "lines": 88,1087 "truncated": false,1088 "block": 16,1089 "row": 63721090 },1091 {1092 "path": "unimol_plus/train_pcq.sh",1093 "sha256": "726c7e4b1f0a14230e75f8d1ffad723dc8f4867656a9985dd8668c62c287dfcf",1094 "language": "Shell",1095 "lines": 78,1096 "truncated": false,1097 "block": 16,1098 "row": 63471099 },1100 {1101 "path": "unimol_plus/unimol_plus/__init__.py",1102 "sha256": "5dc923587a440654e59725d32f0ae9663653457b8fe4457678bbe2ad32016434",1103 "language": "Python",1104 "lines": 5,1105 "truncated": false,1106 "block": 12,1107 "row": 33431108 },1109 {1110 "path": "unimol_plus/unimol_plus/data/__init__.py",1111 "sha256": "d67787f932b5888b2aaf44097e0be4c2d9725afccdb587e7d2f738ba6bdb07f7",1112 "language": "Python",1113 "lines": 16,1114 "truncated": false,1115 "block": 12,1116 "row": 40931117 },1118 {1119 "path": "unimol_plus/unimol_plus/data/conformer_sample_dataset.py",1120 "sha256": "530e7249d549c92d25bbe4f305255949c40a6dae42ee2bd253ff7e5295cd7539",1121 "language": "Python",1122 "lines": 98,1123 "truncated": false,1124 "block": 12,1125 "row": 107561126 },1127 {1128 "path": "unimol_plus/unimol_plus/data/data_utils.py",1129 "sha256": "e70377d73cbb8203cc47ba7f71e3d240080e1f7ed4bf2bd4d1382fc240419f99",1130 "language": "Python",1131 "lines": 104,1132 "truncated": false,1133 "block": 12,1134 "row": 105081135 },1136 {1137 "path": "unimol_plus/unimol_plus/data/key_dataset.py",1138 "sha256": "f4fd513b1bc56dc62fd2876fb31dcc5859cf8d16dd9df324a546f975826389fa",1139 "language": "Python",1140 "lines": 27,1141 "truncated": false,1142 "block": 12,1143 "row": 53691144 },1145 {1146 "path": "unimol_plus/unimol_plus/data/lmdb_dataset.py",1147 "sha256": "787b66b221805a8096b0873ff6f374b5a361e15f71595d0b291e55d13747d030",1148 "language": "Python",1149 "lines": 79,1150 "truncated": false,1151 "block": 15,1152 "row": 115831153 },1154 {1155 "path": "unimol_plus/unimol_plus/data/oc20_dataset.py",1156 "sha256": "08db43b9a544d4650ec77368455f94cb283b13d89940f61d250084e2cdb58703",1157 "language": "Python",1158 "lines": 215,1159 "truncated": false,1160 "block": 12,1161 "row": 167311162 },1163 {1164 "path": "unimol_plus/unimol_plus/data/pcq_dataset.py",1165 "sha256": "7e9e713c90abb0a33c565095ed671ce22af7fbff39b64c13cf011032cf49e082",1166 "language": "Python",1167 "lines": 219,1168 "truncated": false,1169 "block": 15,1170 "row": 196681171 },1172 {1173 "path": "unimol_plus/unimol_plus/losses/__init__.py",1174 "sha256": "d482d8464015129f5ae7bc3d644628aa1768288ce47796480c3cab0a62bea8d4",1175 "language": "Python",1176 "lines": 7,1177 "truncated": false,1178 "block": 12,1179 "row": 39271180 },1181 {1182 "path": "unimol_plus/unimol_plus/losses/unimol_plus.py",1183 "sha256": "7214803ebbfd2eb18a70f52ea9ab0044ce1d3a627374cf6f5a8260a7b7a99475",1184 "language": "Python",1185 "lines": 181,1186 "truncated": false,1187 "block": 15,1188 "row": 195261189 },1190 {1191 "path": "unimol_plus/unimol_plus/models/__init__.py",1192 "sha256": "9e6ace858c5906341ed6fc328aeda12f8843845ed671127cb4da9b9cbbfd0949",1193 "language": "Python",1194 "lines": 7,1195 "truncated": false,1196 "block": 12,1197 "row": 39231198 },1199 {1200 "path": "unimol_plus/unimol_plus/models/layers.py",