From 116f361c16b8e65ba1fb7b50a907695af5e9c380 Mon Sep 17 00:00:00 2001 From: Ivan Chernyshov Date: Sat, 28 Sep 2024 18:30:58 +0300 Subject: [PATCH] Adds reference to NistChemData --- README.md | 9 +++++++++ docs/index.rst | 16 +++++++++++++--- docs/source/changelog.rst | 8 ++++++++ 3 files changed, 30 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index bf55a39..c269edd 100644 --- a/README.md +++ b/README.md @@ -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/): diff --git a/docs/index.rst b/docs/index.rst index bf5b1d3..6de6e6c 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -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 ============ @@ -56,8 +64,9 @@ Useful links 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 @@ -68,6 +77,7 @@ Indices and tables +.. _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/ diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst index 94028a6..13102a7 100644 --- a/docs/source/changelog.rst +++ b/docs/source/changelog.rst @@ -1,6 +1,14 @@ 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 `_). + + 1.0.1 -----