diff --git a/_sources/index.rst.txt b/_sources/index.rst.txt index bf5b1d3..6de6e6c 100644 --- a/_sources/index.rst.txt +++ b/_sources/index.rst.txt @@ -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/_sources/source/changelog.rst.txt b/_sources/source/changelog.rst.txt index 94028a6..21a3daf 100644 --- a/_sources/source/changelog.rst.txt +++ b/_sources/source/changelog.rst.txt @@ -1,6 +1,18 @@ Changelog ========= +1.0.2 +----- + +* Adds c.a. 10 000 of missing InChI strings to the pre-saved data on compounds (:py:func:`nistchempy.compound_list.get_all_data`). + +* Fixes bug in update resulted in c.a. 10 000 of missing InChI strings. + +* Fixes chemical formula parser. + +* Adds reference to repo containing data extracted from NIST Chemistry WebBook (`NistChemData `_). + + 1.0.1 ----- diff --git a/index.html b/index.html index 5be8ffa..8ab5dfe 100644 --- a/index.html +++ b/index.html @@ -90,8 +90,14 @@

Welcome to the NistChemPy’s documentation!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

NistChemPy can be installed as a PyPI package:

@@ -114,6 +120,7 @@

Useful links
  • NIST Chemistry WebBook: webapp accessing the NIST Chemistry WebBook database.

  • GitHub: GitHub page of the package.

  • +
  • NistChemData: Repository containing already extracted WebBook’s data.

  • PyPI package: PyPI page of the package.

  • Update tools: script for semi-automatic update of structural information of new NIST Chemistry WebBook compounds.

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    Changelog

    -

    1.0.1

    +

    1.0.2

    +
      +
    • Adds c.a. 10 000 of missing InChI strings to the pre-saved data on compounds (nistchempy.compound_list.get_all_data()).

    • +
    • Fixes bug in update resulted in c.a. 10 000 of missing InChI strings.

    • +
    • Fixes chemical formula parser.

    • +
    • Adds reference to repo containing data extracted from NIST Chemistry WebBook (NistChemData).

    • +
    +
    +
    +

    1.0.1

    • Fixes bug with saving spectra.

    • Fixes unintended spaces in chemical formula.

    -
    -

    1.0.0

    +
    +

    1.0.0

    First tracked release.