{"id":33175311,"url":"https://github.com/IvanChernyshov/NistChemPy","last_synced_at":"2025-11-20T20:02:35.904Z","repository":{"id":43302457,"uuid":"464279669","full_name":"IvanChernyshov/NistChemPy","owner":"IvanChernyshov","description":"Python API for NIST Chemistry WebBook","archived":false,"fork":false,"pushed_at":"2025-07-21T02:45:16.000Z","size":64092,"stargazers_count":42,"open_issues_count":5,"forks_count":7,"subscribers_count":4,"default_branch":"main","last_synced_at":"2025-08-29T21:05:09.496Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":"","language":"Python","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/IvanChernyshov.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE.md","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}},"created_at":"2022-02-27T23:28:20.000Z","updated_at":"2025-07-22T04:45:46.000Z","dependencies_parsed_at":"2024-09-17T06:45:27.366Z","dependency_job_id":"728cc2a3-8176-4b06-9262-da0193c92d91","html_url":"https://github.com/IvanChernyshov/NistChemPy","commit_stats":{"total_commits":60,"total_committers":1,"mean_commits":60.0,"dds":0.0,"last_synced_commit":"20eb23bc27ef120af9c32ae3307b0aff487d7ba7"},"previous_names":["epics-group/nistchempy"],"tags_count":6,"template":false,"template_full_name":null,"purl":"pkg:github/IvanChernyshov/NistChemPy","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/IvanChernyshov%2FNistChemPy","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/IvanChernyshov%2FNistChemPy/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/IvanChernyshov%2FNistChemPy/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/IvanChernyshov%2FNistChemPy/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/IvanChernyshov","download_url":"https://codeload.github.com/IvanChernyshov/NistChemPy/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/IvanChernyshov%2FNistChemPy/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":285503668,"owners_count":27182913,"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":"2025-11-20T02:00:05.334Z","response_time":54,"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":"2025-11-16T02:00:37.344Z","updated_at":"2025-11-20T20:02:35.895Z","avatar_url":"https://github.com/IvanChernyshov.png","language":"Python","funding_links":[],"categories":["Database Wrappers"],"sub_categories":["Force Fields"],"readme":"# NistChemPy: Python API for NIST Chemistry WebBook\n\n**NistChemPy** is an unofficial API for the [NIST Chemistry WebBook](https://webbook.nist.gov/).\n\nThis package not only automates the search and data extraction processes but also bypasses the WebBook's limitation of 400 compounds per search.\n\nCurrently, **NistChemPy** enables the extraction of basic compound properties as well as IR, THz, MS, and UV-Vis spectra and gas chromatography data.\n\nAdditional properties are available via URLs that link to their respective web pages, with potential support for direct extraction in future updates.\n\n\n## Main features\n\n1. Search:\n\n    - Search by [name](https://webbook.nist.gov/chemistry/name-ser/), [chemical formula](https://webbook.nist.gov/chemistry/form-ser/), [CAS RN](https://webbook.nist.gov/chemistry/cas-ser/), [InChI / InChI Key](https://webbook.nist.gov/chemistry/inchi-ser/): `nistchempy.run_search`.\n    \n    - Search by [structure](https://webbook.nist.gov/chemistry/str-file/), including substructural search: `nistchempy.run_structural_search`.\n    \n    - Search over the table of pre-extracted components: `nistchempy.get_all_data`. This is useful considering that NIST Chemistry WebBook returns maximum of 400 found compounds only.\n\n\n2. Compound info (`nistchempy.compound.NistCompound`):\n    \n    - Object contains all properties and corresponding URLs.\n    \n    - Supports extraction of:\n        \n        - 2D and 3D atomic coordinates.\n        \n        - Spectral data (IR, MS, UV-Vis).\n        \n        - Gas chromatography data.\n    \n    - Extraction of other data is under development: it's a good idea to expect two feature updates per year.\n\nFor more details see the CookBook section of the [documentation](https://ivanchernyshov.github.io/NistChemPy/).\n\n\n## Extracted data\n\nBefore using **NistChemPy**, please check [NistChemData](https://github.com/IvanChernyshov/NistChemData).\n\nThis repository contains information that has already been extracted from the WebBook using **NistChemPy** functionality.\n\nBy doing so, you can bypass the web-scraping stage and proceed directly to data manipulation.\n\n\n## Installation\n\nInstall NistChemPy using [pip](https://pypi.org/project/NistChemPy/):\n\n```\npip install nistchempy\n```\n\n\u003e [!WARNING]\n\u003e Please note that versions starting with 1.0.0 are not backward compatible with the older alpha versions due to significant changes in the code structure.\n\u003e You may need to update your nistchempy-based code or use the older nistchempy versions.\n\n\n## How To\n\nThe primary features of NistChemPy, such as search capabilities and compound manipulations, are detailed in the [documentation](https://ivanchernyshov.github.io/NistChemPy/).\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2FIvanChernyshov%2FNistChemPy","html_url":"https://awesome.ecosyste.ms/projects/github.com%2FIvanChernyshov%2FNistChemPy","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2FIvanChernyshov%2FNistChemPy/lists"}