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~~ChemBalancer~~

Chemical Equation Balancer ## 🔥 Usage ```python from mypackage import main_func # One line to rule them all result = main_func(data) ``` This usage example shows how to quickly leverage the package's main functionality with just one line of code (or a few lines of code). After importing the `main_func` (to be renamed by you), you simply pass in your `data` and get the `result` (this is just an example, your package might have other inputs and outputs). Short and sweet, but the real power lies in the detailed documentation. ## 👩‍💻 Installation Create a new environment, you may also give the environment a different name. ``` conda create -n chembalancer python=3.10 ``` ``` conda activate chembalancer (conda_env) $ pip install . ``` If you need jupyter lab, install it ``` (chembalancer) $ pip install jupyterlab ``` ## 🛠️ Development installation Initialize Git (only for the first time). Note: You should have create an empty repository on `~~https://github.com:albericvgn/ChemBalancer`~~. ``` git init git add * git add .* git commit -m "Initial commit" git branch -M main git remote add origin git@github.com:albericvgn/ChemBalancer.git git push -u origin main ``` Then add and commit changes as usual. To install the package, run ``` (chembalancer) $ pip install -e ".[test,doc]" ``` ### Run tests and coverage ``` (conda_env) $ pip install tox (conda_env) $ tox ``` # 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" }