{"id":15118920,"url":"https://github.com/rdkit/AutomatedSeriesClassification","last_synced_at":"2025-09-28T01:31:25.799Z","repository":{"id":49211939,"uuid":"299891699","full_name":"rdkit/AutomatedSeriesClassification","owner":"rdkit","description":null,"archived":false,"fork":false,"pushed_at":"2021-06-23T12:33:52.000Z","size":747,"stargazers_count":23,"open_issues_count":2,"forks_count":7,"subscribers_count":2,"default_branch":"master","last_synced_at":"2025-08-24T12:45:13.765Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Jupyter Notebook","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/rdkit.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}},"created_at":"2020-09-30T11:03:24.000Z","updated_at":"2025-04-17T07:12:47.000Z","dependencies_parsed_at":"2022-09-07T10:12:17.413Z","dependency_job_id":null,"html_url":"https://github.com/rdkit/AutomatedSeriesClassification","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/rdkit/AutomatedSeriesClassification","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/rdkit%2FAutomatedSeriesClassification","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/rdkit%2FAutomatedSeriesClassification/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/rdkit%2FAutomatedSeriesClassification/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/rdkit%2FAutomatedSeriesClassification/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/rdkit","download_url":"https://codeload.github.com/rdkit/AutomatedSeriesClassification/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/rdkit%2FAutomatedSeriesClassification/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":277315117,"owners_count":25797567,"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":"2025-09-27T02:00:08.978Z","response_time":73,"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":[],"created_at":"2024-09-26T01:53:40.346Z","updated_at":"2025-09-28T01:31:20.778Z","avatar_url":"https://github.com/rdkit.png","language":"Jupyter Notebook","funding_links":[],"categories":["Ranked by starred repositories"],"sub_categories":[],"readme":"# AutomatedSeriesClassification\n\nThis is code for automated chemical series classification\n\n\n## Original article\n\nAutomated Identification of Chemical Series: Classifying like a Medicinal Chemist\nhttps://pubs.acs.org/doi/abs/10.1021/acs.jcim.0c00204\n\n## Installation\n\nFirst, you should have RDKit installed. Then, the code can be downloaded and installed with:\n\n```bash\ngit clone https://github.com/rdkit/AutomatedSeriesClassification\ncd AutomatedSeriesClassification\npip install -e .\n```\n\nThe ``-e`` flag means it gets installed in editable mode.\n\n## Example usage\n\n### Data Preparation\n\n1. The following script will download chembl27.sdf.gz and make substructurefingerprint library.\n   If you want to use an alternate version of chembl, specify the `--chebml-version` flag. You\n   can run `python -m automated_series_classification.dataprep --help` in your shell to see all options.\n\n```\n$ python -m automated_series_classification.dataprep  # it'll take ~30 or more minutes on my PC\n```\n\n2. Then launch jupyter notebook, the notebook use same dataset as original articles. But you'll get different results compared to the article. This is because I used more newer version of ChEMBL for this code. If you would like to use same dataset to original article it is easy, just changing download link of chembl\n\n\n## Acknoledgements\n\n- Greg Landrum\n\n\n## etc\n\nAny comments, requests and suggestions will be greatly appreciated.\n\n\n\n## License\n[MIT](https://choosealicense.com/licenses/mit/)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Frdkit%2FAutomatedSeriesClassification","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Frdkit%2FAutomatedSeriesClassification","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Frdkit%2FAutomatedSeriesClassification/lists"}