Metadata-Version: 2.1
Name: pinky
Version: 0.0.3
Summary: pinky - molecular fingerprint library
Home-page: https://github.com/ubccr/pinky
Author: Andrew E. Bruno
Author-email: aebruno2@buffalo.edu
License: BSD
Description: # pinky - molecular fingerprint library
        
        pinky is library for generating molecular fingerprints from SMILES strings.
        
        pinky includes a fork of the SMILES parser and mol builder from frowns
        http://frowns.sourceforge.net/ originally written by Brian Kelley with
        contributions from Andrew Dalke.
        
        This should be considered alpha software. The goal is to add more molecular
        fingerprint algorithms (currently only ECFP is supported). Also, would like to
        battle test the SMILES parser to provide a robust pure python SMILES parsing
        library.
        
        ## Usage
        
        ```python
        from pinky.smiles import smilin
        from pinky.fingerprints import ecfp
        
        mol = smilin('CCCC(=O)N')
        for atom in mol.atoms:
            print atom, atom.sumBondOrders()
        for bond in mol.bonds:
            print bond.symbol, bond.bondorder, bond.bondtype, bond.fixed
        
        # Compute ECFP_4 fingerprint
        fp = ecfp(mol, radius=2)
        ```
        
        ## License
        
        See LICENSE file.
        
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Environment :: Console
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python
Classifier: License :: OSI Approved :: BSD License
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Description-Content-Type: text/markdown
