Metadata-Version: 1.1
Name: MolVS
Version: 0.0.2
Summary: Molecule Validation and Standardization
Home-page: https://github.com/mcs07/MolVS
Author: Matt Swain
Author-email: m.swain@me.com
License: MIT
Description: MolVS: Molecule Validation and Standardization
        ==============================================
        
        **MolVS** is a molecule validation and standardization tool, written in Python using the `RDKit chemistry framework`_.
        
        Building a collection of chemical structures from different sources can be difficult due to differing representations,
        drawing conventions and mistakes. MolVS can standardize chemical structures to improve data quality, help with
        de-duplication and identify relationships between molecules.
        
        There are sensible defaults that make it easy to get started::
        
            >>> from molvs import standardize_smiles
            >>> standardize_smiles('C2(=C1C(=NC=N1)[NH]C(=N2)N)O')
            'Nc1nc(O)c2ncnc-2[nH]1'
        
        Installation
        ------------
        
        To install MolVS, simply run::
        
            pip install molvs
        
        Alternatively, try one of the other `installation options`_.
        
        Documentation
        -------------
        
        Full documentation is available at http://molvs.readthedocs.org.
        
        Contribute
        ----------
        
        -  Feature ideas and bug reports are welcome on the `Issue Tracker`_.
        -  Fork the `source code`_ on GitHub, make changes and send a pull request.
        
        License
        -------
        
        MolVS is licensed under the `MIT license`_.
        
        Similar projects
        ----------------
        
        There are a number of projects with similar goals that take differing approaches:
        
        - `Francis Atkinson's Standardiser`_
        - `RSC Chemistry Validation and Standardization Platform (CVSP)`_
        - `PubChem Standardization Service`_
        - `Tripod Structure standardizer`_
        - `FDA Substance Registration System Standard Operating Procedure`_
        - `ChemAxon Structure Standardizer`_
        
        
        .. _`RDKit chemistry framework`: http://www.rdkit.org
        .. _`installation options`: http://molvs.readthedocs.org/en/latest/guide/install.html
        .. _`source code`: https://github.com/mcs07/MolVS
        .. _`Issue Tracker`: https://github.com/mcs07/MolVS/issues
        .. _`MIT license`: https://github.com/mcs07/MolVS/blob/master/LICENSE
        .. _`Francis Atkinson's Standardiser`: https://wwwdev.ebi.ac.uk/chembl/extra/francis/standardiser/
        .. _`RSC Chemistry Validation and Standardization Platform (CVSP)`: http://cvsp.chemspider.com
        .. _`PubChem Standardization Service`: https://pubchem.ncbi.nlm.nih.gov/standardize/standardize.cgi
        .. _`Tripod Structure standardizer`: https://tripod.nih.gov/?p=61
        .. _`FDA Substance Registration System Standard Operating Procedure`: http://www.fda.gov/downloads/ForIndustry/DataStandards/SubstanceRegistrationSystem-UniqueIngredientIdentifierUNII/ucm127743.pdf
        .. _`ChemAxon Structure Standardizer`: http://www.chemaxon.com/products/standardizer/
        
Keywords: chemistry cheminformatics rdkit
Platform: UNKNOWN
Classifier: Environment :: Console
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Healthcare Industry
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.7
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
