rxnSMILES4AtomEco 2025.6.1

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: verbose- and numberic output.

Usage:

To use the package, simply import the relevant functions and provide reaction SMILES as input.

Example verbose output:

from rxnSMILES4AtomEco import atom_economy
reactions_smiles = "C.O>catalyst>{3}[HH]"
atom_economy(reactions_smiles)

 Atom Economy Calculation:
 
--------------------------------------------------
                      REACTANTS
..................................................
 SMILES:             C
 Molecular Formula:  CH4
 Molecular Weight:   16.04 g/mol
 Coefficient:        1.0
..................................................
 SMILES:             O
 Molecular Formula:  H2O
 Molecular Weight:   18.02 g/mol
 Coefficient:        1.0
--------------------------------------------------
--------------------------------------------------
                     PRODUCTS
..................................................
 SMILES:             [HH]
 Molecular Formula:  H2
 Molecular Weight:   2.02 g/mol
 Coefficient:        3.0
--------------------------------------------------

 Atom Economy:       17.8%

Example Numeric Output:

from rxnSMILES4AtomEco import get_atom_economy
reactions_smiles = "C.O>catalyst>{3}[HH]"
value = get_atom_economy(reactions_smiles)
print(value)

17.8

More info...

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