Metadata-Version: 2.1
Name: cocktail_shaker
Version: 1.0.0b0
Summary: UNKNOWN
Home-page: https://www.github.com/Sulstice/Cocktail-Shaker
Author: Suliman Sharif
Author-email: sharifsuliman1@gmail.com
License: MIT
Description: Cocktail Shaker: Drug Expansion and Enumeration!
        ================================================
        
        [![Build](https://travis-ci.org/Sulstice/Cocktail-Shaker.svg?branch=master)](https://travis-ci.org/Sulstice/Cocktail-Shaker)
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        [![Documentation Status](https://readthedocs.org/projects/cocktail-shaker/badge/?version=latest)](https://cocktail-shaker.readthedocs.io/en/latest/?badge=latest)
        
        * * * * *
        
        Cocktail Shaker is a **high-performance drug enumeration and expansion
        library**. Cocktail Shaker leverages the computational power of
        **RDKit** to create and enumerate large volumes of drug compounds. -
        File parsing of TXT, SDF, and Chemical Smiles. - File writing in a
        variety of formats some of which include: cif, sdf, pdb, mol, mol2 and
        many others - Ability to recognize and expand libraries of compounds
        some of which include halogens, acyl halides, aldehydes. - Ability to
        enumerate in 1D, and 2D structures and produce those compounds.
        
        Announcements
        =============
        
        -   **Release!** Version 1.0.0-beta, August 26, 2019
        -   **RDkit UGM 2019**: talk at September 25th at the University of
            Hamburg, Germany.
        
        Using Cocktail Shaker
        =====================
        
        Cocktail Shaker is a young library under heavy development at this time.
        It targets two categories of users:
        
        1.  **Users knowing RDKit**, or willing to learn RDKit, who want to
            create fast sets of data for high throughput screening or machine
            learning.
        2.  **Open Science Scientists without any knowledge of RDKit**, who are
            seeking a a high-level wrapper to create chemical files for their
            software.
        
        If you're in the first category, you can already start using RDKit.
        Cocktail Shaker offers a Pythonic, easy-to-use library and you can start
        channeling molecules in the expansion library. Instead of validating the
        sanity of the data, Cocktail Shaker takes care of that for you. With
        each molecule being generated it will head into a 1D, and or 2D
        validation check (3D not supported yet).
        
        If you're in the second category, we're starting to build experimental
        high-level python code to take care a lot of the underpinnings of RDKit.
        
        Installation (TBD)
        ==================
        
        Cocktail Shaker runs on Python 3.3+ and depends on RDKit.
        
        Cocktail Shaker can be installed either via \`pip\`:
        
        `` ` pip install ``\`
        
        or within the [Anaconda](https://www.anaconda.com/download/) Python
        distribution. Anaconda provides a convenient package management system.
        Installing VisPy can then easily be achieved by adding conda-forge to
        the channels with:
        
        `` ` conda config --add channels conda-forge ``\`
        
        Once the conda-forge channel has been enabled, vispy can be installed
        with:
        
        `` ` conda install ``\`
        
        Development Installation
        ========================
        
        As Cocktail Shaker is under heavy development at this time, we highly
        recommend developers to use the development version on Github (master
        branch). You need to clone the repository and install VisPy with
        `python setup.py install`.
        
        As a one-liner, assuming git is installed:
        
            git clone https://github.com/Sulstice/Cocktail-Shaker.git
        
        This will automatically install the latest version of Cocktail Shaker.
        
        Structure of Cocktail Shaker
        ============================
        
        Currently, the main subpackages are:
        
        -   **root**: Contains a lot of the high level functionality; Request
            Handling, File Parsing/Writing, Enumeration and Expansion
        -   **docs**: An access point for the readthedocs implementation.
        -   **datasources**: This is where the system stores it's data on
            predfined functional groups and/or shapes (coming soon).
        -   **tests**: Tests that are for the file handling, requests, and
            testing molecule pattern recognition
        
        The API of all public interfaces are subject to change in the future,
        although **datasources** are *relatively* stable at this point.
        
        Genesis
        =======
        
        Cocktail Shaker began when one developer/scientist wanted an open source
        drug library. Suliman sharif \<http://sulstice.github.io/\>
        
        Now Cocktail Shaker looks to build on the expertise of these
        developers/scientists and the broader open-science community to build an
        effective drug library.
        
        * * * * *
        
        External links
        ==============
        
        -   [Documentation](http://cocktail-shaker.readthedocs.org)
        
        
Keywords: cocktail chemistry ligand-design shaker
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Natural Language :: English
Classifier: License :: OSI Approved :: MIT License
Classifier: Intended Audience :: Developers
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.3
Classifier: Programming Language :: Python :: 3.4
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Description-Content-Type: text/markdown
