Metadata-Version: 1.2
Name: Chorus
Version: 0.7.7
Summary: Simple chemical structure modeling toolkit
Home-page: https://github.com/mojaie/chorus
Author: Seiji Matsuoka
Author-email: mojaie@aol.com
License: MIT
Description: 
        Chorus
        ===================================================
        
        **Chorus** is a simple chemical structure modeling toolkit.
        
        
        
        Installation
        -------------
        
        ### PyPI
        
        ```
        pip3 install chorus
        ```
        
        
        ### Anaconda
        
        Distributing conda package is work in progress.
        
        ```
        conda upgrade -n root conda
        conda install -n root conda-build
        
        conda skeleton pypi chorus
        conda build chorus
        conda install --use-local chorus
        ```
        
        
        Features
        ----------
        
        - Structure image export (PNG)
          <img src="img/demo.png" width="300"/>
        
        - Structure image export (SVG)
          <img src="img/demo.svg" width="300"/>
        
        - Import from/export to .sdf, .mol
        - Import from/export to RDKit molecule
        - Molecular property calculation (MW, Chemical formula)
        - Descriptors
        
          - H-bond donor/acceptor
          - Wildman-Crippen logP
          - Aromaticity
        
        - Molecule graph topology (ring, scaffold, connectivity)
        - Sub(super)structure search
        - MCS with diameter restriction (MCS-DR) and graph-based local similarity (GLS)
        
        
        
        Features (WIP)
        -------------------------------
        
        - Functional group descriptors
        - Markush structue
        - SMILES and 2D coordinate generation
        
        
        
        Features (will never be implemented)
        -------------------------------------
        
        - Python 2 compatibility
        - Fingerprint similarity
        - And many of the features already available in RDKit
        
        
        
        API Documentation
        ------------------------
        
        https://mojaie.github.io/chorus
        
        
        
        License
        -------------
        
        [MIT license](http://opensource.org/licenses/MIT)
        
        See [chorus/resources/README.md](https://github.com/mojaie/chorus/tree/master/chorus/resources) for license details of sample dataset resources.
        
        
        
        Copyright
        --------------
        
        (C) 2014-2017 Seiji Matsuoka
        
Keywords: molecule-modeling cheminformatics
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Requires-Python: >=3.5
