{"id":17255133,"url":"https://github.com/unixjunkie/tox21","last_synced_at":"2026-01-06T12:06:53.205Z","repository":{"id":144782772,"uuid":"221389303","full_name":"UnixJunkie/tox21","owner":"UnixJunkie","description":"My copy of the Tox21 dataset","archived":false,"fork":false,"pushed_at":"2019-11-13T07:43:59.000Z","size":742,"stargazers_count":3,"open_issues_count":0,"forks_count":3,"subscribers_count":1,"default_branch":"master","last_synced_at":"2025-01-31T09:31:08.404Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":null,"has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/UnixJunkie.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"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}},"created_at":"2019-11-13T06:33:43.000Z","updated_at":"2023-05-31T11:06:57.000Z","dependencies_parsed_at":null,"dependency_job_id":"70862cab-54e5-46ba-8dc4-fcf487aa91b7","html_url":"https://github.com/UnixJunkie/tox21","commit_stats":null,"previous_names":[],"tags_count":1,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/UnixJunkie%2Ftox21","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/UnixJunkie%2Ftox21/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/UnixJunkie%2Ftox21/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/UnixJunkie%2Ftox21/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/UnixJunkie","download_url":"https://codeload.github.com/UnixJunkie/tox21/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":245615009,"owners_count":20644376,"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","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":[],"created_at":"2024-10-15T07:10:47.164Z","updated_at":"2026-01-06T12:06:48.169Z","avatar_url":"https://github.com/UnixJunkie.png","language":null,"funding_links":[],"categories":[],"sub_categories":[],"readme":"# Tox21\n\nMy copy of the Tox21 dataset.\n\n# Data source\n\nhttps://github.com/deepchem/deepchem/tree/master/datasets/tox21.csv\n\ndownload date: 09/11/2018 at 13:59:05\n\n# Preparation protocol\n\nAll smiles strings (molecules) have been standardised using\n\nhttps://github.com/flatkinson/standardiser\n\nMolecules that did not pass standardisation have been removed.\nCf. standardisation/errors.smi for such molecules.\n\nAll molecules tested on a given toxicity endpoint/target were copied\ninto a specific directory for that target.\nAll toxic molecules for a given target have had their name prefixed\nwith the word \"active\".\nEach list of molecules was randomized.\n\n# Directory structure\n\n```\ntox21.csv: backup copy of the original data source\n\ntargets.txt: list of all toxicity endpoints in the dataset; one per line.\n             Target names are in the same order than columns\n             in the tox21.csv file.\n\nTARGET/ligands_std_rand.smi: all toxic molecules for TARGET and all\n                             non toxic molecules; in random order\n\nstandardisation/errors.smi: molecules that did not pass standardisation\nstandardisation/standardised.smi: molecules that passed standardisation\n```\n# Bibliography\n\n```\n@article{Huang2016,\nauthor = {Huang, Ruili and Xia, Menghang and Nguyen, Dac-Trung and Zhao, Tongan and Sakamuru, Srilatha and Zhao, Jinghua and Shahane, Sampada A. and Rossoshek, Anna and Simeonov, Anton},\ntitle = {Tox21Challenge to Build Predictive Models of Nuclear Receptor and Stress Response Pathways as Mediated by Exposure to Environmental Chemicals and Drugs},\njournal = {Frontiers in Environmental Science},\nvolume = {3},\npages = {85},\nyear = {2016},\ndoi = {10.3389/fenvs.2015.00085},\n}\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Funixjunkie%2Ftox21","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Funixjunkie%2Ftox21","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Funixjunkie%2Ftox21/lists"}