nistchempy 1.0.5

A simple Python wrapper around the NIST Chemistry WebBook

NistChemPy: Python API for NIST Chemistry WebBook

NistChemPy is an unofficial API for the NIST Chemistry WebBook.

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 and gas chromatography data.

Additional properties are available via URLs that link to their respective web pages, with potential support for direct extraction in future updates.

Main features

1. Search:

   • Search by name, chemical formula, CAS RN, InChI / InChI Key: nistchempy.run_search.

   • Search by structure, including substructural search: nistchempy.run_structural_search.

   • 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.

2. Compound info (nistchempy.compound.NistCompound):

   • Object contains all properties and corresponding URLs.

   • Supports extraction of:

     • 2D and 3D atomic coordinates.

     • Spectral data (IR, MS, UV-Vis).

     • Gas chromatography data.

   • Extraction of other data is under development: it's a good idea to expect two feature updates per year.

For more details see the CookBook section of the documentation.

Extracted data

Before using NistChemPy, please check 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:

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.