=====================
Chemistry Tools
=====================
.. start short_desc
**Python tools for analysis of chemical compounds.**
.. end short_desc
.. start shields
.. list-table::
:stub-columns: 1
:widths: 10 90
* - Docs
- |docs| |docs_check|
* - Tests
- |actions_linux| |actions_windows| |actions_macos| |coveralls|
* - PyPI
- |pypi-version| |supported-versions| |supported-implementations| |wheel|
* - Anaconda
- |conda-version| |conda-platform|
* - Activity
- |commits-latest| |commits-since| |maintained| |pypi-downloads|
* - QA
- |codefactor| |actions_flake8| |actions_mypy|
* - 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/v1.0.1
: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
.. end shields
Installation
================
.. 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
lookup and pubchem adapted from PubChemPy
=========================================
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
SpectrumSimilarity
======================================
Perform mass spectrum similarity calculations
|
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
elements and formulae
=========================
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.
|
Based on ChemPy (https://github.com/bjodah/chempy)
Copyright (c) 2015-2018, Björn Dahlgren
All rights reserved.
|
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
|
Also based on Pyteomics (https://github.com/levitsky/pyteomics)
Copyright (c) 2011-2015, Anton Goloborodko & Lev Levitsky
Licensed under the Apache License
Raw data
{
"_id": null,
"home_page": "https://github.com/domdfcoding/chemistry_tools",
"name": "chemistry-tools",
"maintainer": null,
"docs_url": null,
"requires_python": ">=3.8",
"maintainer_email": null,
"keywords": "chemistry, utility",
"author": null,
"author_email": "Dominic Davis-Foster <dominic@davis-foster.co.uk>",
"download_url": "https://files.pythonhosted.org/packages/65/cd/c3b8c60a112816b9c01c6870624d0143952c2141dc0de7782becc1d566da/chemistry_tools-1.0.1.tar.gz",
"platform": "Windows",
"description": "\n=====================\nChemistry Tools\n=====================\n\n.. start short_desc\n\n**Python tools for analysis of chemical compounds.**\n\n.. end short_desc\n\n.. start shields\n\n.. list-table::\n\t:stub-columns: 1\n\t:widths: 10 90\n\n\t* - Docs\n\t - |docs| |docs_check|\n\t* - Tests\n\t - |actions_linux| |actions_windows| |actions_macos| |coveralls|\n\t* - PyPI\n\t - |pypi-version| |supported-versions| |supported-implementations| |wheel|\n\t* - Anaconda\n\t - |conda-version| |conda-platform|\n\t* - Activity\n\t - |commits-latest| |commits-since| |maintained| |pypi-downloads|\n\t* - QA\n\t - |codefactor| |actions_flake8| |actions_mypy|\n\t* - Other\n\t - |license| |language| |requires|\n\n.. |docs| image:: https://img.shields.io/readthedocs/chemistry-tools/latest?logo=read-the-docs\n\t:target: https://chemistry-tools.readthedocs.io/en/latest\n\t:alt: Documentation Build Status\n\n.. |docs_check| image:: https://github.com/domdfcoding/chemistry_tools/workflows/Docs%20Check/badge.svg\n\t:target: https://github.com/domdfcoding/chemistry_tools/actions?query=workflow%3A%22Docs+Check%22\n\t:alt: Docs Check Status\n\n.. |actions_linux| image:: https://github.com/domdfcoding/chemistry_tools/workflows/Linux/badge.svg\n\t:target: https://github.com/domdfcoding/chemistry_tools/actions?query=workflow%3A%22Linux%22\n\t:alt: Linux Test Status\n\n.. |actions_windows| image:: https://github.com/domdfcoding/chemistry_tools/workflows/Windows/badge.svg\n\t:target: https://github.com/domdfcoding/chemistry_tools/actions?query=workflow%3A%22Windows%22\n\t:alt: Windows Test Status\n\n.. |actions_macos| image:: https://github.com/domdfcoding/chemistry_tools/workflows/macOS/badge.svg\n\t:target: https://github.com/domdfcoding/chemistry_tools/actions?query=workflow%3A%22macOS%22\n\t:alt: macOS Test Status\n\n.. |actions_flake8| image:: https://github.com/domdfcoding/chemistry_tools/workflows/Flake8/badge.svg\n\t:target: https://github.com/domdfcoding/chemistry_tools/actions?query=workflow%3A%22Flake8%22\n\t:alt: Flake8 Status\n\n.. |actions_mypy| image:: https://github.com/domdfcoding/chemistry_tools/workflows/mypy/badge.svg\n\t:target: https://github.com/domdfcoding/chemistry_tools/actions?query=workflow%3A%22mypy%22\n\t:alt: mypy status\n\n.. |requires| image:: https://dependency-dash.repo-helper.uk/github/domdfcoding/chemistry_tools/badge.svg\n\t:target: https://dependency-dash.repo-helper.uk/github/domdfcoding/chemistry_tools/\n\t:alt: Requirements Status\n\n.. |coveralls| image:: https://img.shields.io/coveralls/github/domdfcoding/chemistry_tools/master?logo=coveralls\n\t:target: https://coveralls.io/github/domdfcoding/chemistry_tools?branch=master\n\t:alt: Coverage\n\n.. |codefactor| image:: https://img.shields.io/codefactor/grade/github/domdfcoding/chemistry_tools?logo=codefactor\n\t:target: https://www.codefactor.io/repository/github/domdfcoding/chemistry_tools\n\t:alt: CodeFactor Grade\n\n.. |pypi-version| image:: https://img.shields.io/pypi/v/chemistry_tools\n\t:target: https://pypi.org/project/chemistry_tools/\n\t:alt: PyPI - Package Version\n\n.. |supported-versions| image:: https://img.shields.io/pypi/pyversions/chemistry_tools?logo=python&logoColor=white\n\t:target: https://pypi.org/project/chemistry_tools/\n\t:alt: PyPI - Supported Python Versions\n\n.. |supported-implementations| image:: https://img.shields.io/pypi/implementation/chemistry_tools\n\t:target: https://pypi.org/project/chemistry_tools/\n\t:alt: PyPI - Supported Implementations\n\n.. |wheel| image:: https://img.shields.io/pypi/wheel/chemistry_tools\n\t:target: https://pypi.org/project/chemistry_tools/\n\t:alt: PyPI - Wheel\n\n.. |conda-version| image:: https://img.shields.io/conda/v/domdfcoding/chemistry_tools?logo=anaconda\n\t:target: https://anaconda.org/domdfcoding/chemistry_tools\n\t:alt: Conda - Package Version\n\n.. |conda-platform| image:: https://img.shields.io/conda/pn/domdfcoding/chemistry_tools?label=conda%7Cplatform\n\t:target: https://anaconda.org/domdfcoding/chemistry_tools\n\t:alt: Conda - Platform\n\n.. |license| image:: https://img.shields.io/github/license/domdfcoding/chemistry_tools\n\t:target: https://github.com/domdfcoding/chemistry_tools/blob/master/LICENSE\n\t:alt: License\n\n.. |language| image:: https://img.shields.io/github/languages/top/domdfcoding/chemistry_tools\n\t:alt: GitHub top language\n\n.. |commits-since| image:: https://img.shields.io/github/commits-since/domdfcoding/chemistry_tools/v1.0.1\n\t:target: https://github.com/domdfcoding/chemistry_tools/pulse\n\t:alt: GitHub commits since tagged version\n\n.. |commits-latest| image:: https://img.shields.io/github/last-commit/domdfcoding/chemistry_tools\n\t:target: https://github.com/domdfcoding/chemistry_tools/commit/master\n\t:alt: GitHub last commit\n\n.. |maintained| image:: https://img.shields.io/maintenance/yes/2024\n\t:alt: Maintenance\n\n.. |pypi-downloads| image:: https://img.shields.io/pypi/dm/chemistry_tools\n\t:target: https://pypi.org/project/chemistry_tools/\n\t:alt: PyPI - Downloads\n\n.. end shields\n\n\nInstallation\n================\n\n.. start installation\n\n``chemistry_tools`` can be installed from PyPI or Anaconda.\n\nTo install with ``pip``:\n\n.. code-block:: bash\n\n\t$ python -m pip install chemistry_tools\n\nTo install with ``conda``:\n\n\t* First add the required channels\n\n\t.. code-block:: bash\n\n\t\t$ conda config --add channels https://conda.anaconda.org/conda-forge\n\t\t$ conda config --add channels https://conda.anaconda.org/domdfcoding\n\n\t* Then install\n\n\t.. code-block:: bash\n\n\t\t$ conda install chemistry_tools\n\n.. end installation\n\n\nlookup and pubchem adapted from PubChemPy\n=========================================\nPython interface to the PubChem REST API\n\n|\n\nCopyright 2017 Matt Swain <m.swain@me.com>\n\nhttps://github.com/mcs07/PubChemPy\n\nAvailable under the MIT License\n\n\nSpectrumSimilarity\n======================================\nPerform mass spectrum similarity calculations\n\n|\n\nAdapted from SpectrumSimilarity.R\n\nPart of OrgMassSpecR\n\nCopyright 2011-2017 Nathan Dodder <nathand@sccwrp.org>\n\nhttps://cran.r-project.org/web/packages/OrgMassSpecR/index.html\n\nAvailable under the BSD 2-Clause License\n\n\nelements and formulae\n=========================\n\nProvides properties for the elements in the periodic table, and functions\nfor parsing formulae and calculating isotope distributions.\n\nCalculations are based on the isotopic composition of the elements. Mass\ndeficiency due to chemical bonding is not taken into account.\n\nExamples of valid formulae are ``H2O``, ``[2H]2O``, ``CH3COOH``, ``EtOH``,\n``CuSO4.5H2O``, and ``(COOH)2``. Formulae are case sensitive.\n\n|\n\nBased on ChemPy (https://github.com/bjodah/chempy)\n\nCopyright (c) 2015-2018, Bj\u00f6rn Dahlgren\n\nAll rights reserved.\n\n|\n\nAlso based on molmass (https://github.com/cgohlke/molmass)\n\nCopyright (c) 1990-2020, Christoph Gohlke\n\nAll rights reserved.\n\nLicensed under the BSD 3-Clause License\n\n|\n\nAlso based on Pyteomics (https://github.com/levitsky/pyteomics)\n\nCopyright (c) 2011-2015, Anton Goloborodko & Lev Levitsky\n\nLicensed under the Apache License\n",
"bugtrack_url": null,
"license": "LGPL-3.0-or-later",
"summary": "Python tools for analysis of chemical compounds.",
"version": "1.0.1",
"project_urls": {
"Documentation": "https://chemistry-tools.readthedocs.io/en/latest",
"Homepage": "https://github.com/domdfcoding/chemistry_tools",
"Issue Tracker": "https://github.com/domdfcoding/chemistry_tools/issues",
"Source Code": "https://github.com/domdfcoding/chemistry_tools"
},
"split_keywords": [
"chemistry",
" utility"
],
"urls": [
{
"comment_text": "",
"digests": {
"blake2b_256": "d5273205c861c632152bc206975496aaa27900a9a890c804067b0dd2715264da",
"md5": "404add0ada6cebdcaf5a2bf05e61a4f3",
"sha256": "4e5851dd264121e19b2ec691799d92d67893a22d8aafe80fc926567b0b64d090"
},
"downloads": -1,
"filename": "chemistry_tools-1.0.1-py3-none-any.whl",
"has_sig": false,
"md5_digest": "404add0ada6cebdcaf5a2bf05e61a4f3",
"packagetype": "bdist_wheel",
"python_version": "py3",
"requires_python": ">=3.8",
"size": 207986,
"upload_time": "2024-04-18T14:19:25",
"upload_time_iso_8601": "2024-04-18T14:19:25.655692Z",
"url": "https://files.pythonhosted.org/packages/d5/27/3205c861c632152bc206975496aaa27900a9a890c804067b0dd2715264da/chemistry_tools-1.0.1-py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": "",
"digests": {
"blake2b_256": "65cdc3b8c60a112816b9c01c6870624d0143952c2141dc0de7782becc1d566da",
"md5": "6bc7a60eabb682bff9705cbba2bb4d7d",
"sha256": "dd05d2eb28a489e50d045c89a55c78f52ee5661729f6b5e6be1c4d07ed812a18"
},
"downloads": -1,
"filename": "chemistry_tools-1.0.1.tar.gz",
"has_sig": false,
"md5_digest": "6bc7a60eabb682bff9705cbba2bb4d7d",
"packagetype": "sdist",
"python_version": "source",
"requires_python": ">=3.8",
"size": 122463,
"upload_time": "2024-04-18T14:19:27",
"upload_time_iso_8601": "2024-04-18T14:19:27.351912Z",
"url": "https://files.pythonhosted.org/packages/65/cd/c3b8c60a112816b9c01c6870624d0143952c2141dc0de7782becc1d566da/chemistry_tools-1.0.1.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2024-04-18 14:19:27",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "domdfcoding",
"github_project": "chemistry_tools",
"travis_ci": false,
"coveralls": false,
"github_actions": true,
"requirements": [],
"tox": true,
"lcname": "chemistry-tools"
}
JSON
