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Python tools for analysis of chemical compounds.
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* - Docs
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* - Tests
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* - PyPI
- |pypi-version| |supported-versions| |supported-implementations| |wheel|
* - Anaconda
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* - Activity
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* - QA
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* - Other
- |license| |language| |requires|
.. |docs| image:: https://img.shields.io/readthedocs/chemistry-tools/latest?logo=read-the-docs :target: https://chemistry-tools.readthedocs.io/en/latest :alt: Documentation Build Status
.. |docs_check| image:: https://github.com/domdfcoding/chemistry_tools/workflows/Docs%20Check/badge.svg :target: https://github.com/domdfcoding/chemistry_tools/actions?query=workflow%3A%22Docs+Check%22 :alt: Docs Check Status
.. |actions_linux| image:: https://github.com/domdfcoding/chemistry_tools/workflows/Linux/badge.svg :target: https://github.com/domdfcoding/chemistry_tools/actions?query=workflow%3A%22Linux%22 :alt: Linux Test Status
.. |actions_windows| image:: https://github.com/domdfcoding/chemistry_tools/workflows/Windows/badge.svg :target: https://github.com/domdfcoding/chemistry_tools/actions?query=workflow%3A%22Windows%22 :alt: Windows Test Status
.. |actions_macos| image:: https://github.com/domdfcoding/chemistry_tools/workflows/macOS/badge.svg :target: https://github.com/domdfcoding/chemistry_tools/actions?query=workflow%3A%22macOS%22 :alt: macOS Test Status
.. |actions_flake8| image:: https://github.com/domdfcoding/chemistry_tools/workflows/Flake8/badge.svg :target: https://github.com/domdfcoding/chemistry_tools/actions?query=workflow%3A%22Flake8%22 :alt: Flake8 Status
.. |actions_mypy| image:: https://github.com/domdfcoding/chemistry_tools/workflows/mypy/badge.svg :target: https://github.com/domdfcoding/chemistry_tools/actions?query=workflow%3A%22mypy%22 :alt: mypy status
.. |requires| image:: https://dependency-dash.repo-helper.uk/github/domdfcoding/chemistry_tools/badge.svg :target: https://dependency-dash.repo-helper.uk/github/domdfcoding/chemistry_tools/ :alt: Requirements Status
.. |coveralls| image:: https://img.shields.io/coveralls/github/domdfcoding/chemistry_tools/master?logo=coveralls :target: https://coveralls.io/github/domdfcoding/chemistry_tools?branch=master :alt: Coverage
.. |codefactor| image:: https://img.shields.io/codefactor/grade/github/domdfcoding/chemistry_tools?logo=codefactor :target: https://www.codefactor.io/repository/github/domdfcoding/chemistry_tools :alt: CodeFactor Grade
.. |pypi-version| image:: https://img.shields.io/pypi/v/chemistry_tools :target: https://pypi.org/project/chemistry_tools/ :alt: PyPI - Package Version
.. |supported-versions| image:: https://img.shields.io/pypi/pyversions/chemistry_tools?logo=python&logoColor=white :target: https://pypi.org/project/chemistry_tools/ :alt: PyPI - Supported Python Versions
.. |supported-implementations| image:: https://img.shields.io/pypi/implementation/chemistry_tools :target: https://pypi.org/project/chemistry_tools/ :alt: PyPI - Supported Implementations
.. |wheel| image:: https://img.shields.io/pypi/wheel/chemistry_tools :target: https://pypi.org/project/chemistry_tools/ :alt: PyPI - Wheel
.. |conda-version| image:: https://img.shields.io/conda/v/domdfcoding/chemistry_tools?logo=anaconda :target: https://anaconda.org/domdfcoding/chemistry_tools :alt: Conda - Package Version
.. |conda-platform| image:: https://img.shields.io/conda/pn/domdfcoding/chemistry_tools?label=conda%7Cplatform :target: https://anaconda.org/domdfcoding/chemistry_tools :alt: Conda - Platform
.. |license| image:: https://img.shields.io/github/license/domdfcoding/chemistry_tools :target: https://github.com/domdfcoding/chemistry_tools/blob/master/LICENSE :alt: License
.. |language| image:: https://img.shields.io/github/languages/top/domdfcoding/chemistry_tools :alt: GitHub top language
.. |commits-since| image:: https://img.shields.io/github/commits-since/domdfcoding/chemistry_tools/v1.1.1 :target: https://github.com/domdfcoding/chemistry_tools/pulse :alt: GitHub commits since tagged version
.. |commits-latest| image:: https://img.shields.io/github/last-commit/domdfcoding/chemistry_tools :target: https://github.com/domdfcoding/chemistry_tools/commit/master :alt: GitHub last commit
.. |maintained| image:: https://img.shields.io/maintenance/yes/2024 :alt: Maintenance
.. |pypi-downloads| image:: https://img.shields.io/pypi/dm/chemistry_tools :target: https://pypi.org/project/chemistry_tools/ :alt: PyPI - Downloads
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.. start installation
chemistry_tools can be installed from PyPI or Anaconda.
To install with pip:
.. code-block:: bash
$ python -m pip install chemistry_tools
To install with conda:
* First add the required channels
.. code-block:: bash
$ conda config --add channels https://conda.anaconda.org/conda-forge
$ conda config --add channels https://conda.anaconda.org/domdfcoding
* Then install
.. code-block:: bash
$ conda install chemistry_tools
.. end installation
Python interface to the PubChem REST API
|
Copyright 2017 Matt Swain m.swain@me.com
https://github.com/mcs07/PubChemPy
Available under the MIT License
Perform mass spectrum similarity calculations
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Adapted from SpectrumSimilarity.R
Part of OrgMassSpecR
Copyright 2011-2017 Nathan Dodder nathand@sccwrp.org
https://cran.r-project.org/web/packages/OrgMassSpecR/index.html
Available under the BSD 2-Clause License
Provides properties for the elements in the periodic table, and functions for parsing formulae and calculating isotope distributions.
Calculations are based on the isotopic composition of the elements. Mass deficiency due to chemical bonding is not taken into account.
Examples of valid formulae are H2O, [2H]2O, CH3COOH, EtOH,
CuSO4.5H2O, and (COOH)2. Formulae are case sensitive.
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Based on ChemPy (https://github.com/bjodah/chempy)
Copyright (c) 2015-2018, Björn Dahlgren
All rights reserved.
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Also based on molmass (https://github.com/cgohlke/molmass)
Copyright (c) 1990-2020, Christoph Gohlke
All rights reserved.
Licensed under the BSD 3-Clause License
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Also based on Pyteomics (https://github.com/levitsky/pyteomics)
Copyright (c) 2011-2015, Anton Goloborodko & Lev Levitsky
Licensed under the Apache License
FAQs
Python tools for analysis of chemical compounds.
We found that chemistry-tools demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 1 open source maintainer collaborating on the project.
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