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Adds reference to NistChemData
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IvanChernyshov committed Sep 28, 2024
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9 changes: 9 additions & 0 deletions README.md
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Expand Up @@ -9,6 +9,15 @@ Currently, **NistChemPy** enables the extraction of basic compound properties as
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/):
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16 changes: 13 additions & 3 deletions docs/index.rst
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Expand Up @@ -23,10 +23,18 @@ Welcome to the NistChemPy's documentation!

**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.
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`_.
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
============

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1. `NIST Chemistry WebBook`_: webapp accessing the NIST Chemistry WebBook database.
2. `GitHub`_: GitHub page of the package.
3. `PyPI package`_: PyPI page of the package.
4. `Update tools`_: script for semi-automatic update of structural information of new NIST Chemistry WebBook compounds.
3. `NistChemData`_: Repository containing already extracted WebBook's data.
4. `PyPI package`_: PyPI page of the package.
5. `Update tools`_: script for semi-automatic update of structural information of new NIST Chemistry WebBook compounds.


Indices and tables
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.. _NistChemData: https://github.com/IvanChernyshov/NistChemData
.. _NIST Chemistry WebBook: https://webbook.nist.gov/chemistry/
.. _GitHub: https://github.com/IvanChernyshov/NistChemPy
.. _PyPI package: https://pypi.org/project/nistchempy/
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8 changes: 8 additions & 0 deletions docs/source/changelog.rst
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Changelog
=========

1.0.2
-----

* Fixes some missing data fields in pre-saved data on compounds (:py:func:`nistchempy.compound_list.get_all_data`).

* Adds reference to repo containing data extracted from NIST Chemistry WebBook (`NistChemData <https://github.com/IvanChernyshov/NistChemData>`_).


1.0.1
-----

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