{"id":18718019,"url":"https://github.com/rdkit/automatedseriesclassification","last_synced_at":"2025-08-24T06:19:40.661Z","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":22,"open_issues_count":2,"forks_count":7,"subscribers_count":2,"default_branch":"master","last_synced_at":"2025-03-26T08:22:22.626Z","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":"2022-10-16T23:14:46.000Z","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,"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","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":248573592,"owners_count":21126865,"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":"2024-11-07T13:19:03.092Z","updated_at":"2025-04-12T13:33:05.835Z","avatar_url":"https://github.com/rdkit.png","language":"Jupyter Notebook","funding_links":[],"categories":[],"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"}