Metadata-Version: 2.1
Name: rxnSMILES4AtomEco
Version: 1.0.14
Summary: Calculate atom economy for chemical reactions using reaction SMILES
Home-page: https://pypi.org/project/rxnSMILES4AtomEco/
Author: Samuele Giani
Author-email: samuele.giani@empa.ch
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Operating System :: OS Independent

    This package provides functions to calculate the atom economy of chemical reactions using reaction SMILES.
    It utilizes the RDKit library to handle molecular structures and properties.
    
    Features:
    - Calculation of atom economy for reactions
    - Handling of multiple reactions in a single calculation
    - Support for different types of reaction SMILES
    - Programmatic output of atom economy numerical value
    
    Usage:
    To use the package, simply import the relevant functions and provide reaction SMILES as input.
    
    Example:
    
    from rxnSMILES4AtomEco import calculate_atom_economy
    
    reactions_smiles = "C(CO)O.CCO.CC(C)O>CCO>C(C)O.CCO"
    
    calculate_atom_economy(reactions_smiles)
    
    For more information, please refer to the documentation at https://github.com/yourusername/rxnSMILES4AtomEco.
    
