# NistChemPy: Python API for NIST Chemistry WebBook
**NistChemPy** is an unofficial API for the [NIST Chemistry WebBook](https://webbook.nist.gov/).
This package not only automates the search and data extraction processes but also bypasses the WebBook's limitation of 400 compounds per search.
Currently, **NistChemPy** enables the extraction of basic compound properties as well as IR, THz, MS, and UV-Vis spectra.
Additional properties are available via URLs that link to their respective web pages, with potential support for direct extraction in future updates.
## Extracted data
Before using **NistChemPy**, please check [NistChemData](https://github.com/IvanChernyshov/NistChemData).
This repository contains information that has already been extracted from the WebBook using **NistChemPy** functionality.
By doing so, you can bypass the web-scraping stage and proceed directly to data manipulation.
## Installation
Install NistChemPy using [pip](https://pypi.org/project/NistChemPy/):
```
pip install nistchempy
```
> [!WARNING]
> 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.
> You may need to update your nistchempy-based code or use the older nistchempy versions.
## How To
The primary features of NistChemPy, such as search capabilities and compound manipulations, are detailed in the [documentation](https://ivanchernyshov.github.io/NistChemPy/).
Raw data
{
"_id": null,
"home_page": "https://github.com/IvanChernyshov/NistChemPy",
"name": "NistChemPy",
"maintainer": null,
"docs_url": null,
"requires_python": ">=3.7",
"maintainer_email": null,
"keywords": "nist python api chemistry cheminformatics",
"author": "Ivan Chernyshov",
"author_email": "ivan.chernyshoff@gmail.com",
"download_url": "https://files.pythonhosted.org/packages/fb/79/3ad7d26daf58fd36c30cf867473da9f28f6b32449b0b65d82a9c84a6fbc6/nistchempy-1.0.2.tar.gz",
"platform": null,
"description": "# NistChemPy: Python API for NIST Chemistry WebBook\r\n\r\n**NistChemPy** is an unofficial API for the [NIST Chemistry WebBook](https://webbook.nist.gov/).\r\n\r\nThis package not only automates the search and data extraction processes but also bypasses the WebBook's limitation of 400 compounds per search.\r\n\r\nCurrently, **NistChemPy** enables the extraction of basic compound properties as well as IR, THz, MS, and UV-Vis spectra.\r\n\r\nAdditional properties are available via URLs that link to their respective web pages, with potential support for direct extraction in future updates.\r\n\r\n\r\n## Extracted data\r\n\r\nBefore using **NistChemPy**, please check [NistChemData](https://github.com/IvanChernyshov/NistChemData).\r\n\r\nThis repository contains information that has already been extracted from the WebBook using **NistChemPy** functionality.\r\n\r\nBy doing so, you can bypass the web-scraping stage and proceed directly to data manipulation.\r\n\r\n\r\n## Installation\r\n\r\nInstall NistChemPy using [pip](https://pypi.org/project/NistChemPy/):\r\n\r\n```\r\npip install nistchempy\r\n```\r\n\r\n> [!WARNING]\r\n> 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.\r\n> You may need to update your nistchempy-based code or use the older nistchempy versions.\r\n\r\n\r\n## How To\r\n\r\nThe primary features of NistChemPy, such as search capabilities and compound manipulations, are detailed in the [documentation](https://ivanchernyshov.github.io/NistChemPy/).\r\n\r\n",
"bugtrack_url": null,
"license": null,
"summary": "A simple Python wrapper around the NIST Chemistry WebBook",
"version": "1.0.2",
"project_urls": {
"Bug Tracker": "https://github.com/IvanChernyshov/NistChemPy/issues",
"Homepage": "https://github.com/IvanChernyshov/NistChemPy"
},
"split_keywords": [
"nist",
"python",
"api",
"chemistry",
"cheminformatics"
],
"urls": [
{
"comment_text": "",
"digests": {
"blake2b_256": "bca1d81af983832114e23a1cf6ff8ceaa345d49904a72a72762c8aac6bb55b8a",
"md5": "4154ddfcb324ac8aef03027be1868787",
"sha256": "7bd734f28830cf45f7a428d6568622296180e43f9fc3b44f8d1e3e854dea88db"
},
"downloads": -1,
"filename": "NistChemPy-1.0.2-py3-none-any.whl",
"has_sig": false,
"md5_digest": "4154ddfcb324ac8aef03027be1868787",
"packagetype": "bdist_wheel",
"python_version": "py3",
"requires_python": ">=3.7",
"size": 10628968,
"upload_time": "2024-09-28T22:15:12",
"upload_time_iso_8601": "2024-09-28T22:15:12.996095Z",
"url": "https://files.pythonhosted.org/packages/bc/a1/d81af983832114e23a1cf6ff8ceaa345d49904a72a72762c8aac6bb55b8a/NistChemPy-1.0.2-py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": "",
"digests": {
"blake2b_256": "fb793ad7d26daf58fd36c30cf867473da9f28f6b32449b0b65d82a9c84a6fbc6",
"md5": "af04c82dd0a8be86e852d162e011443f",
"sha256": "6e308038a7ca25f85c8289a60241bcf86f08e75e8c69328d50e827b9ceb4e601"
},
"downloads": -1,
"filename": "nistchempy-1.0.2.tar.gz",
"has_sig": false,
"md5_digest": "af04c82dd0a8be86e852d162e011443f",
"packagetype": "sdist",
"python_version": "source",
"requires_python": ">=3.7",
"size": 10630370,
"upload_time": "2024-09-28T22:15:28",
"upload_time_iso_8601": "2024-09-28T22:15:28.115845Z",
"url": "https://files.pythonhosted.org/packages/fb/79/3ad7d26daf58fd36c30cf867473da9f28f6b32449b0b65d82a9c84a6fbc6/nistchempy-1.0.2.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2024-09-28 22:15:28",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "IvanChernyshov",
"github_project": "NistChemPy",
"travis_ci": false,
"coveralls": false,
"github_actions": true,
"lcname": "nistchempy"
}
JSON
