 
ChemBalancer
Chemical Equation Balencer
The Chemical Equation Equilibrator is a Python program that balances and equilibrates chemical equations based on reactants and products provided as SMILES strings.
Features
- SMILES or name Input: Accepts reactants and products as SMILES or chemical compound name strings. This provides a convenient way to input reactants and products.
- Chemical Equation Balancing: Automatically balances chemical equations by solving an integer linear programming problem to find stoichiometric coefficients.
- Display Reaction: Formats and displays the balanced chemical reaction in a human-readable format.
- Calculate standard free gibbs energy: displays the satndard free gibbs energy of the balanced reaction.
Requirements
- NumPy: Required for handling arrays and matrices.
pip install numpy
- RDKit: A cheminformatics toolkit used for parsing SMILES strings and generating 2D molecular structures.
pip install -c conda-forge rdkit
- PuLP: A linear programming library used for solving integer linear programming problems.
pip install pulp
- PIL: Python Imaging Library used for image manipulation.
pip install pillow
- rxnmapper: A package for mapping reactions.
pip install rxnmapper
- IPython:Interactive computing in Python.
pip install ipython
- request:HTTP library for making requests.
pip install request
- Rxn-INSIGHT relies on NumPy, Pandas, RDKit, RDChiral, and RXNMapper.
A virtual environment can be installed with Anaconda as follows:
console conda create -n rxn-insight python=3.10 conda activate rxn-insight
git clone https://github.com/schwallergroup/Rxn-INSIGHT.git cd Rxn-INSIGHT pip install .
Or, for developing with the optional dependencies, which are required to run the tests and build the docs:
pip install -e ".[test,doc]"
All of the test environments can be run using the command tox from the top directory. Alternatively, individual test environments can be run using the -e flag as in tox -e env-name. To run the tests, tests with coverage report, style checks, and docs build, respectively:
tox -e py3 tox -e py3-coverage tox -e style tox -e docs
Usage
- Ensure you have the required dependencies installed: NumPy, RDKit, and PuLP, PIL, rxnmapper, IPython, request and Rxn-INSIGHT.
- Run the Python script chemical_equation_equilibrator.py.
- Follow the prompts to input the number of reactants and products, as well as the SMILES or names strings for each.
- The program will automatically balance the chemical equation.
- It will display the balanced reaction.
- It will display the standard free gibbs energy.
Reference
M. R. Dobbelaere, I. Lengyel, C. V. Stevens, and K. M. Van Geem, ‘Rxn-INSIGHT: fast chemical reaction analysis using bond-electron matrices’, J. Cheminform., vol. 16, no. 1, Mar. 2024.
@ARTICLE{Dobbelaere2024-es, title = "{Rxn-INSIGHT}: fast chemical reaction analysis using bond-electron matrices", author = "Dobbelaere, Maarten R and Lengyel, Istv{'a}n and Stevens, Christian V and Van Geem, Kevin M", journal = "J. Cheminform.", publisher = "Springer Science and Business Media LLC", volume = 16, number = 1, month = mar, year = 2024, copyright = "https://creativecommons.org/licenses/by/4.0", language = "en" }