DiffDock Dataset

This is a dataset generated following the preparation steps for PoseBusters benchmark set used for training diffdock score and confidence model. The PoseBusters Benchmark set is a new set of 428 carefully-selected publicly-available crystal complexes from the PDB. It is a diverse set of recent high-quality protein-ligand complexes which contain drug-like molecules. It only contains complexes released since 2021. A subset of 50 complexes from this database is used to create and train/validation/test datasets for training test of diffdock as presented in Posebusters DiffDock Processed Sample Data Resource. And 2 samples are selected for use in the data preprocessing test.

How to use the dataset?

You can use BioNeMo Framework to run DiffDock Score/Confidence model training using this dataset.

License

This dataset is being re-distributed under the same license as PoseBusters benchmark set (Creative Commons Attribution 4.0 International (CC BY 4.0) License)

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And 2 samples are selected for use in the data preprocessing test.\n\n## How to use the dataset?\n\nYou can use BioNeMo Framework to run DiffDock Score/Confidence model training using this dataset. \n\n## License\n\nThis dataset is being re-distributed under the same license as PoseBusters benchmark set (Creative Commons Attribution 4.0 International (CC BY 4.0) License)","displayName","Posebusters DiffDock Pre-processing Test Data",["D",1705594452215],"publisher","NVIDIA","latestVersion","versions","collectionCounts","imageUrl","/api/image/nvidia/clara/resources/posebusters_diffdock_preprocessing_test","rawImageUrl","https://assets.nvidiagrid.net/ngc/logos/Clara.png","canGuestDownload","latestVersionSizeInBytes","licenseTerms","isMultinodeEnabled","isMultiArchitecture","bias","explainability","privacy","safetyAndSecurity","featureLabels",[],"displayLabels",[],"policyLabels",[],"systemLabels",[],"products",[],"hasNimMetadata",{"_108":1216,"_110":1217},"ngcApps",[1169],"csaApiBaseUrl","https://www.nvidia.com/ai-agents/csa-agent/dcsm","datadogRum",{"_1150":1151,"_1152":1153,"_1154":1155,"_1156":1157,"_1158":250,"_139":276,"_1159":1160,"_1161":56,"_1162":87,"_1163":87,"_1164":1165,"_1166":87,"_1167":1168},"amplitude",{"_1147":1148,"_788":-7,"_1149":31},"disableJs","environment","prod","featureFlagsBlob","JTdCJTIydGVzdEZsYWclMjIlM0FmYWxzZSUyQyUyMnNob3dTZWFyY2hMYWJlbFNldEZpbHRlcnMlMjIlM0FmYWxzZSUyQyUyMmVuYWJsZUNzYVdpZGdldCUyMiUzQWZhbHNlJTJDJTIyZW5hYmxlUHJvZHVjdEdyb3VwaW5nQnlTdWJzY3JpcHRpb24lMjIlM0FmYWxzZSUyQyUyMmNvbnRhaW5lclNjYW5uaW5nUmVkZXNpZ25NMiUyMiUzQWZhbHNlJTdE","featureFlagsGuarded","isDevLikeEnv","isPlaywright","isMobileDevice","categorizedOrgs",{"_1141":1142,"_1143":1144,"_1145":1146},"currentOrgContext","currentContextRoles",[],"enterpriseOrgs",[],"manageableExternalUserGroups",[],"ngcApiOrigin","ngcHelmOrigin","origin","https://catalog.ngc.nvidia.com","usesMocks","theme","year",2026,"now",1787646443826,"1.12.0","defaultSearchSuggestions",{"_1028":183,"_1029":1030,"_1031":1032,"_1033":1034},"announcements",[],"consentState",{"_313":1018,"_1019":87,"_1020":31,"_1021":31,"_1022":1023},"consentConfig",{"_295":296,"_297":298,"_299":300,"_301":302,"_303":304,"_305":306,"_307":308,"_309":310,"_311":312,"_313":314},"showContactAdmin",1787646443827,[],[],[290,291,292,293,294],{"_45":60,"_47":71,"_49":103,"_51":-5,"_53":-5,"_55":56},{"_45":60,"_47":69,"_49":103,"_51":-5,"_53":-5,"_55":56},{"_45":60,"_47":61,"_49":103,"_51":-5,"_53":-5,"_55":56},{"_45":57,"_47":58,"_49":103,"_51":-5,"_53":-5,"_55":56},{"_45":46,"_47":48,"_49":103,"_51":-5,"_53":-5,"_55":56},"mainInfoText","We and our third-party partners (including social media, advertising, and analytics partners) use cookies and other tracking technologies to collect, store, monitor, and process certain information about you when you visit our website. 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users logged in across NVIDIA domains.","api.ngc.nvidia.com","This cookie is managed by AWS and is used for load balancing.","bm_so","This cookie name is used to load the site as quickly as possible and to recognize bots using Akamai.","The __cf_bm cookie is a cookie necessary to support Cloudflare Bot Management, currently in private beta. 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