{ "info": { "author": "Christoph Gohlke", "author_email": "cgohlke@uci.edu", "bugtrack_url": null, "classifiers": [ "Development Status :: 4 - Beta", "Intended Audience :: Developers", "Intended Audience :: Science/Research", "License :: OSI Approved :: BSD License", "Operating System :: OS Independent", "Programming Language :: Python :: 2", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.5", "Programming Language :: Python :: 3.6", "Programming Language :: Python :: 3.7" ], "description": "Molecular Mass Calculations\n===========================\n\nMolmass is a Python library and console script to calculate the molecular mass\n(average, nominal, and isotopic pure), the elemental composition, and the\nmass distribution spectrum of a molecule given by its chemical formula,\nrelative element weights, or sequence.\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 formulas are ``H2O``, ``[2H]2O``, ``CH3COOH``, ``EtOH``,\n``CuSO4.5H2O``, ``(COOH)2``, ``AgCuRu4(H)2[CO]12{PPh3}2``, ``CGCGAATTCGCG``,\nand ``MDRGEQGLLK``.\n\nFormulas are case sensitive and ``+`` denotes the arithmetic operator,\nnot an ion charge.\n\nFor command line usage run ``python -m molmass --help``\n\n:Author: `Christoph Gohlke `_\n\n:Version: 2019.1.1\n\nRequirements\n------------\n* `CPython 2.7 or 3.5+ `_\n\nRevisions\n---------\n2019.1.1\n Update copyright year.\n2018.8.15\n Move modules into molmass package.\n2018.5.29\n Add option to start web interface from console.\n2018.5.25\n Style and docstring fixes.\n Make 'from_fractions' output deterministic.\n2005.x.x\n Initial release.\n\nExamples\n--------\n>>> from molmass import Formula\n>>> f = Formula('D2O') # heavy water\n>>> f.formula # hill notation\n'[2H]2O'\n>>> f.empirical\n'[2H]2O'\n>>> f.mass # average mass\n20.027603556\n>>> f.isotope.massnumber # nominal mass\n20\n>>> f.isotope.mass # monoisotopic mass\n20.0231181781\n>>> f.atoms\n3\n>>> print(f.composition())\nElement Number Relative mass Fraction %\n2H 2 4.028204 20.1133\nO 1 15.999400 79.8867\nTotal: 3 20.027604 100.0000\n>>> print(f.spectrum())\nRelative mass Fraction % Intensity\n20.023118 99.757000 100.000000\n21.027335 0.038000 0.038093\n22.027364 0.205000 0.205499\n\n\n", "description_content_type": "", "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://www.lfd.uci.edu/~gohlke/", "keywords": "", "license": "BSD", "maintainer": "", "maintainer_email": "", "name": "molmass", "package_url": "https://pypi.org/project/molmass/", "platform": "any", "project_url": "https://pypi.org/project/molmass/", "project_urls": { "Homepage": "https://www.lfd.uci.edu/~gohlke/" }, "release_url": "https://pypi.org/project/molmass/2019.1.1/", "requires_dist": null, "requires_python": "", "summary": "Molecular Mass Calculations", "version": "2019.1.1" }, "last_serial": 4662232, "releases": { "2018.10.18": [ { "comment_text": "", "digests": { "md5": "565f95d2d2276db7226648e0501995c8", "sha256": "fa299f5952546b462c1a104314ab4e23c4255259388c4154081e732c5e3fa2f8" }, "downloads": -1, "filename": "molmass-2018.10.18-py2.py3-none-any.whl", "has_sig": false, "md5_digest": "565f95d2d2276db7226648e0501995c8", "packagetype": "bdist_wheel", "python_version": "py2.py3", "requires_python": null, "size": 63517, "upload_time": "2018-10-19T23:28:46", "url": "https://files.pythonhosted.org/packages/cd/b8/ccbb477ff8b247c1c2a47811154668d296c7550dd1eddd222735d0119c71/molmass-2018.10.18-py2.py3-none-any.whl" }, { "comment_text": "", "digests": { "md5": "c84a577d3f1ff5757bea764d9da35345", "sha256": "266f60b831c9467183cf6ea531b8a679376af9b4682ef66ef26806e55fdc1ba2" }, "downloads": -1, "filename": "molmass-2018.10.18.tar.gz", "has_sig": false, "md5_digest": "c84a577d3f1ff5757bea764d9da35345", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 60473, "upload_time": "2018-10-19T23:29:22", "url": "https://files.pythonhosted.org/packages/c0/9b/f8a3668f7914c7d247ab39c038615054458415772bf51b41aa13a8b883d9/molmass-2018.10.18.tar.gz" } ], "2018.8.15": [ { "comment_text": "", "digests": { "md5": "28b0c399ff6b91ea18895ee5f42f0483", "sha256": "d7b63ff2921b21f282c284fcec8321f3c92ce0168997723284c7078aae473e73" }, "downloads": -1, "filename": "molmass-2018.8.15-py2.py3-none-any.whl", "has_sig": false, "md5_digest": "28b0c399ff6b91ea18895ee5f42f0483", "packagetype": "bdist_wheel", "python_version": "py2.py3", "requires_python": null, "size": 62536, "upload_time": "2018-08-16T18:09:34", "url": "https://files.pythonhosted.org/packages/16/22/d19375b980699d3b0e4d76e828f7d395294077a537be12156c24c2d5625a/molmass-2018.8.15-py2.py3-none-any.whl" }, { "comment_text": "", "digests": { "md5": "43d67f93463082a562bea343e70a0a3f", "sha256": "ab36939d4d9b33cfb2e8a77b389cdcd1bbad5bde823fe61f80c42e9c69587aea" }, "downloads": -1, "filename": "molmass-2018.8.15.tar.gz", "has_sig": false, "md5_digest": "43d67f93463082a562bea343e70a0a3f", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 60430, "upload_time": "2018-08-16T18:09:35", "url": "https://files.pythonhosted.org/packages/7d/f5/5568064bbcb04381bb2b4e9dbb37227d47f668adbf1362c42ada1a09745e/molmass-2018.8.15.tar.gz" } ], "2019.1.1": [ { "comment_text": "", "digests": { "md5": "259188b513235a17156c29005f8bfd4a", "sha256": "c264122565f1c2aef3fdc776c911d77ddcbe335aff33008efe438b7f8d7c2519" }, "downloads": -1, "filename": "molmass-2019.1.1-py2.py3-none-any.whl", "has_sig": false, "md5_digest": "259188b513235a17156c29005f8bfd4a", "packagetype": "bdist_wheel", "python_version": "py2.py3", "requires_python": null, "size": 63644, "upload_time": "2019-01-05T00:13:32", "url": "https://files.pythonhosted.org/packages/21/e5/a4eac639c4a90ce491bc1d9e8a24779aa16741677a710a5c15dda39e8945/molmass-2019.1.1-py2.py3-none-any.whl" }, { "comment_text": "", "digests": { "md5": "07262710f2a5c785b6cbe562374cfe24", "sha256": "a9b17b8abf7ebb67bff5e55bd8c2053a65626af8d3bbdfe9ef7900dc99f9cfb8" }, "downloads": -1, "filename": "molmass-2019.1.1.tar.gz", "has_sig": false, "md5_digest": "07262710f2a5c785b6cbe562374cfe24", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 60523, "upload_time": "2019-01-05T00:14:19", "url": "https://files.pythonhosted.org/packages/2d/e6/01b576b79cef7adfeaca6d77c6991b4e6933c3d0985b9db55bf5ac223392/molmass-2019.1.1.tar.gz" } ] }, "urls": [ { "comment_text": "", "digests": { "md5": "259188b513235a17156c29005f8bfd4a", "sha256": "c264122565f1c2aef3fdc776c911d77ddcbe335aff33008efe438b7f8d7c2519" }, "downloads": -1, "filename": "molmass-2019.1.1-py2.py3-none-any.whl", "has_sig": false, "md5_digest": "259188b513235a17156c29005f8bfd4a", "packagetype": "bdist_wheel", "python_version": "py2.py3", "requires_python": null, "size": 63644, "upload_time": "2019-01-05T00:13:32", "url": "https://files.pythonhosted.org/packages/21/e5/a4eac639c4a90ce491bc1d9e8a24779aa16741677a710a5c15dda39e8945/molmass-2019.1.1-py2.py3-none-any.whl" }, { "comment_text": "", "digests": { "md5": "07262710f2a5c785b6cbe562374cfe24", "sha256": "a9b17b8abf7ebb67bff5e55bd8c2053a65626af8d3bbdfe9ef7900dc99f9cfb8" }, "downloads": -1, "filename": "molmass-2019.1.1.tar.gz", "has_sig": false, "md5_digest": "07262710f2a5c785b6cbe562374cfe24", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 60523, "upload_time": "2019-01-05T00:14:19", "url": "https://files.pythonhosted.org/packages/2d/e6/01b576b79cef7adfeaca6d77c6991b4e6933c3d0985b9db55bf5ac223392/molmass-2019.1.1.tar.gz" } ] }