rxnSMILES4AtomEco 1.0.27

Calculate atom economy for chemical reactions using reaction SMILES

rxnSMILES4AtomEco:

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.O>catalyst>{3}[HH]"

calculate_atom_economy(reactions_smiles)

For more information, please refer to the documentation at https://pypi.org/project/rxnSMILES4AtomEco/