{"id":31557075,"url":"https://github.com/moleculehub/moleculedatasets.jl","last_synced_at":"2025-10-04T23:22:19.882Z","repository":{"id":315362135,"uuid":"734984302","full_name":"MoleculeHub/MoleculeDatasets.jl","owner":"MoleculeHub","description":"A collection of cheminformatics datasets","archived":false,"fork":false,"pushed_at":"2025-09-28T05:04:29.000Z","size":2818,"stargazers_count":3,"open_issues_count":2,"forks_count":0,"subscribers_count":0,"default_branch":"main","last_synced_at":"2025-09-28T07:08:21.310Z","etag":null,"topics":["cadd","cheminformatics","chemistry","drug-discovery","julia","julia-language"],"latest_commit_sha":null,"homepage":"","language":"Julia","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/MoleculeHub.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null,"notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2023-12-23T08:46:50.000Z","updated_at":"2025-09-28T05:04:33.000Z","dependencies_parsed_at":"2025-09-18T19:45:18.825Z","dependency_job_id":null,"html_url":"https://github.com/MoleculeHub/MoleculeDatasets.jl","commit_stats":null,"previous_names":["moleculehub/moleculedatasets.jl"],"tags_count":1,"template":false,"template_full_name":null,"purl":"pkg:github/MoleculeHub/MoleculeDatasets.jl","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MoleculeHub%2FMoleculeDatasets.jl","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MoleculeHub%2FMoleculeDatasets.jl/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MoleculeHub%2FMoleculeDatasets.jl/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MoleculeHub%2FMoleculeDatasets.jl/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/MoleculeHub","download_url":"https://codeload.github.com/MoleculeHub/MoleculeDatasets.jl/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MoleculeHub%2FMoleculeDatasets.jl/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":278386651,"owners_count":25978217,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","status":"online","status_checked_at":"2025-10-04T02:00:05.491Z","response_time":63,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["cadd","cheminformatics","chemistry","drug-discovery","julia","julia-language"],"created_at":"2025-10-04T23:22:14.127Z","updated_at":"2025-10-04T23:22:19.872Z","avatar_url":"https://github.com/MoleculeHub.png","language":"Julia","funding_links":[],"categories":[],"sub_categories":[],"readme":"# MoleculeDatasets.jl\n\n[![Code Style: Blue](https://img.shields.io/badge/code%20style-blue-4495d1.svg)](https://github.com/JuliaDiff/BlueStyle)\n[![Aqua QA](https://raw.githubusercontent.com/JuliaTesting/Aqua.jl/master/badge.svg)](https://github.com/JuliaTesting/Aqua.jl)\n\nA Julia package for easily downloading and accessing popular cheminformatics datasets.\n\n## Installation\n\n```julia\nusing Pkg\nPkg.add(\"MoleculeDatasets\")\n```\n\n## Quick Start\n\n```julia\nusing MoleculeDatasets\n\n# Download and load a dataset\ndata = get_mol_dataset(\"esol\")\n```\n\n## Available Datasets\n\nSee [dataset_info.jl](https://github.com/MoleculeHub/MoleculeDatasets.jl/blob/main/src/dataset_info.jl)\n\n## Adding a Dataset\n\nTo add a new dataset to the package, edit the `MOL_DATASETS` dictionary in [`src/dataset_info.jl`](src/dataset_info.jl). Each dataset entry should include:\n\n**For local datasets:**\n```julia\n\"dataset_key\" =\u003e Dict(\n    \"name\" =\u003e \"Dataset Display Name\",\n    \"description\" =\u003e \"Brief description of the dataset\",\n    \"filepath\" =\u003e \"data/filename.csv\",\n    \"format\" =\u003e \"csv\",\n    \"size\" =\u003e \"file size\",\n    \"type\" =\u003e \"local\",\n    \"reference\" =\u003e \"Full citation\",\n    \"doi\" =\u003e \"DOI if available\",\n    \"website\" =\u003e \"URL if available\"\n)\n```\n\n**For remote datasets:**\n```julia\n\"dataset_key\" =\u003e Dict(\n    \"name\" =\u003e \"Dataset Display Name\",\n    \"description\" =\u003e \"Brief description of the dataset\",\n    \"url\" =\u003e \"https://example.com/dataset.csv\",\n    \"format\" =\u003e \"csv\",\n    \"size\" =\u003e \"file size\",\n    \"type\" =\u003e \"remote\",\n    \"reference\" =\u003e \"Full citation\",\n    \"doi\" =\u003e \"DOI if available\",\n    \"website\" =\u003e \"URL if available\"\n)\n```\n\n## API Reference\n\n### Dataset Functions\n- `get_mol_dataset(name; output_dir=\"data\", force_download=false, verbose=true)`: Download and load a dataset as a DataFrame\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmoleculehub%2Fmoleculedatasets.jl","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmoleculehub%2Fmoleculedatasets.jl","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmoleculehub%2Fmoleculedatasets.jl/lists"}