{"id":29625195,"url":"https://github.com/novartis/ndsris_in_silico_tool","last_synced_at":"2025-07-31T12:37:56.887Z","repository":{"id":194788365,"uuid":"690289179","full_name":"Novartis/NDSRIs_in_silico_tool","owner":"Novartis","description":"N-nitrosamine Autonomous Carcinogenic Potency Categorization Approach Calculation Tool","archived":false,"fork":false,"pushed_at":"2023-12-13T01:57:01.000Z","size":1004,"stargazers_count":7,"open_issues_count":1,"forks_count":1,"subscribers_count":3,"default_branch":"main","last_synced_at":"2025-07-21T06:12:23.508Z","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":"apache-2.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/Novartis.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}},"created_at":"2023-09-11T23:09:55.000Z","updated_at":"2025-05-09T19:27:51.000Z","dependencies_parsed_at":null,"dependency_job_id":"12442528-9d76-461b-9c42-88cf6f920ae9","html_url":"https://github.com/Novartis/NDSRIs_in_silico_tool","commit_stats":null,"previous_names":["novartis/ndsris_in_silico_tool"],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/Novartis/NDSRIs_in_silico_tool","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Novartis%2FNDSRIs_in_silico_tool","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Novartis%2FNDSRIs_in_silico_tool/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Novartis%2FNDSRIs_in_silico_tool/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Novartis%2FNDSRIs_in_silico_tool/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/Novartis","download_url":"https://codeload.github.com/Novartis/NDSRIs_in_silico_tool/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Novartis%2FNDSRIs_in_silico_tool/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":268040147,"owners_count":24185842,"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":"2025-07-31T02:00:08.723Z","response_time":66,"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":"2025-07-21T06:07:35.976Z","updated_at":"2025-07-31T12:37:56.845Z","avatar_url":"https://github.com/Novartis.png","language":"Jupyter Notebook","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Automated NDSRIs CPCA Digitalized Tool\n\nWe have developed a web-based application that can autonomously analyze the N-nitrosamine risk category of compounds from their SMILES notation, providing instant screening to identify high-risk formations of nitrosoamines, and the accuracy of the tool was validated using an FDA dataset of compounds with known nitrosoamine risks.\n\nYou can find the paper: Green Chemistry, 2023, DOI: 10.1039/D3GC03478J\n\n# Example Application\n\nhttps://ndsris-cpca-in-silico-tool.streamlit.app/\n\n## Installation\n\n(0) Create anaconda environment\n\n```\nconda create --name nitro_env python=3.7.5\n```\n\n(1) Install required packages\n\n```\nconda activate nitro_env\npip install -r requirements.txt\n```\n\n(2) Once the pacakges are ready, you can set-up the streamlit web app\n\n```\nstreamlit run .\\test_app.py\n```\n\n### Batch Calculation\n\n```\nDirectly use the combine_all_rules function in CPCA_rules.py\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fnovartis%2Fndsris_in_silico_tool","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fnovartis%2Fndsris_in_silico_tool","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fnovartis%2Fndsris_in_silico_tool/lists"}