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: 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)
17.76
More info...
For more information, please refer to the documentation at https://pypi.org/project/rxnSMILES4AtomEco/
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