Calculate atom economy for chemical reactions using reaction SMILES
Project description
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.
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