rxnSMILES4AtomEco 1.1.1

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 calculate_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:       17.76%

Example Numeric Output:

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

17.75

More info...

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