{ "info": { "author": "Benjie Chen, Ginkgo Bioworks, Christoph Gohlke", "author_email": "benjie@ginkgobioworks.com, devs@ginkgobioworks.com, cgohlke@uci.edu", "bugtrack_url": null, "classifiers": [ "Development Status :: 5 - Production/Stable", "Environment :: Other Environment", "Intended Audience :: Developers", "Intended Audience :: Science/Research", "License :: OSI Approved :: MIT License", "Natural Language :: English", "Operating System :: OS Independent", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 3.5", "Topic :: Scientific/Engineering :: Artificial Intelligence", "Topic :: Scientific/Engineering :: Artificial Life", "Topic :: Scientific/Engineering :: Bio-Informatics", "Topic :: Scientific/Engineering :: Chemistry", "Topic :: Scientific/Engineering :: Information Analysis", "Topic :: Scientific/Engineering :: Mathematics", "Topic :: Scientific/Engineering :: Visualization", "Topic :: Software Development :: Libraries :: Python Modules" ], "description": "PyChemy\n=======\n\n.. image:: https://travis-ci.org/ginkgobioworks/pychemy.svg?branch=master\n :target: https://travis-ci.org/ginkgobioworks/pychemy\n\nHelpers for handling chemical formulas in Python. Mostly adopted from work of\n`Christoph Gohlke `_. Added methods that are useful for mass spec\ndata analysis.\n\nDepends on `Open Babel `_ and its Python bindings for handling InChI strings.\n\n\nDevelopment\n-----------\n\nDevelopment requires Docker and Make on your host system. Everything else, including Open Babel, is\ntaken care of inside the Docker containers.\n\nSpin up your container using the provided ``docker-compose.yml`` file and ``Makefile`` by running\n``make image``. This creates an image with a correct git configuration for your user, which makes it\neasy to release. All of the commands you should need to run are defined the ``Makefile`` as targets.\nAll of the targets except for ``image``, are meant to be run inside the Docker container, but can be\nrun from the host machine by having ``-ext`` appended to them. For example, to run tests, you could\neither call ``make test`` from a shell inside the container, or ``make test-ext`` from the host.\n\nThis project supports both Python 2 and Python 3. To test Python 3, make run the ``make\ntest`` and ``make test-ext`` with the ``TOXENV`` environment set to ``py3``, e.g.:\n\n::\n\n TOXENV=py3 ./make test-ext\n\n\nAll pull requests are run through the Travis CI process specified in ``.travis.yml`` and must pass\nall unit and doc tests in Python 2 and Python 3 before being accepted.\n\nDeployment\n----------\n\nDeployment of tagged commits happens to PyPI automatically via Travis CI. To bump and deploy a new\nversion directly, you must have access to write to the master branch. Run ``make bump/[foo]-ext``,\nwhere ``[foo]`` is ``major``, ``minor``, or ``patch``. Then ``git push origin --tags master``. If\nyou do not have access to the master branch, do the same thing, but in a separate branch, and make\na pull request.\n\n\n", "description_content_type": "", "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://github.com/ginkgobioworks/pychemy", "keywords": "chemistry mass spectrometry chemoinformatics analysis molecular", "license": "MIT", "maintainer": "", "maintainer_email": "", "name": "pychemy", "package_url": "https://pypi.org/project/pychemy/", "platform": "", "project_url": "https://pypi.org/project/pychemy/", "project_urls": { "Homepage": "https://github.com/ginkgobioworks/pychemy" }, "release_url": "https://pypi.org/project/pychemy/0.5.0/", "requires_dist": [ "matplotlib", "networkx (~=1.0)", "numpy", "openbabel" ], "requires_python": ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, <4", "summary": "Helpers for handling chemical formulas in Python", "version": "0.5.0" }, "last_serial": 4821509, 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