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