{ "info": { "author": "Matt Swain", "author_email": "m.swain@me.com", "bugtrack_url": null, "classifiers": [ "Environment :: Console", "Intended Audience :: Developers", "Intended Audience :: Healthcare Industry", "Intended Audience :: Science/Research", "License :: OSI Approved :: MIT License", "Operating System :: OS Independent", "Programming Language :: Python :: 2", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.4", "Programming Language :: Python :: 3.5", "Programming Language :: Python :: 3.6", "Topic :: Scientific/Engineering", "Topic :: Scientific/Engineering :: Bio-Informatics", "Topic :: Scientific/Engineering :: Chemistry", "Topic :: Software Development :: Libraries :: Python Modules" ], "description": "MolVS: Molecule Validation and Standardization\n==============================================\n\n.. image:: https://img.shields.io/pypi/v/MolVS.svg?style=flat-square\n :target: https://pypi.python.org/pypi/MolVS\n\n.. image:: https://img.shields.io/github/license/mcs07/MolVS.svg?style=flat-square\n :target: https://github.com/mcs07/MolVS/blob/master/LICENSE\n\n.. image:: https://img.shields.io/travis/mcs07/MolVS/master.svg?style=flat-square\n :target: https://travis-ci.org/mcs07/MolVS\n\n.. image:: https://img.shields.io/coveralls/mcs07/MolVS/master.svg?style=flat-square\n :target: https://coveralls.io/r/mcs07/MolVS?branch=master\n\n**MolVS** is a molecule validation and standardization tool, written in Python using the `RDKit chemistry framework`_.\n\nBuilding a collection of chemical structures from different sources can be difficult due to differing representations,\ndrawing conventions and mistakes. MolVS can standardize chemical structures to improve data quality, help with\nde-duplication and identify relationships between molecules.\n\nThere are sensible defaults that make it easy to get started::\n\n >>> from molvs import standardize_smiles\n >>> standardize_smiles('[Na]OC(=O)c1ccc(C[S+2]([O-])([O-]))cc1')\n '[Na+].O=C([O-])c1ccc(CS(=O)=O)cc1'\n\nInstallation\n------------\n\nTo install MolVS with Anaconda Oython, simply run::\n\n conda install molvs\n\nAlternatively, try one of the other `installation options`_.\n\nDocumentation\n-------------\n\nFull documentation is available at http://molvs.readthedocs.io.\n\nContribute\n----------\n\n- Feature ideas and bug reports are welcome on the `Issue Tracker`_.\n- Fork the `source code`_ on GitHub, make changes and send a pull request.\n\nLicense\n-------\n\nMolVS is licensed under the `MIT license`_.\n\nSimilar projects\n----------------\n\nThere are a number of projects with similar goals that take differing approaches:\n\n- 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Registration System Standard Operating Procedure`: http://www.fda.gov/downloads/ForIndustry/DataStandards/SubstanceRegistrationSystem-UniqueIngredientIdentifierUNII/ucm127743.pdf\n.. _`ChemAxon Structure Standardizer`: http://www.chemaxon.com/products/standardizer/", "description_content_type": "", "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://github.com/mcs07/MolVS", "keywords": "chemistry cheminformatics rdkit", "license": "MIT", "maintainer": "", "maintainer_email": "", "name": "MolVS", "package_url": "https://pypi.org/project/MolVS/", "platform": "", "project_url": "https://pypi.org/project/MolVS/", "project_urls": { "Homepage": "https://github.com/mcs07/MolVS" }, "release_url": "https://pypi.org/project/MolVS/0.1.1/", "requires_dist": null, "requires_python": "", "summary": "Molecule Validation and Standardization", "version": "0.1.1" }, "last_serial": 3758288, "releases": { "0.0.1": [ { 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