Prenergy: A Chemical Energy Prediction Library

Prenergy is a Python library designed for chemical energy prediction. Leveraging the power of machine learning and chemoinformatics, Prenergy provides a streamlined interface for feature engineering and predictive analytics for chemical reactions. The library includes modules for data featurization and machine learning models specifically tailored for chemical data.

Project Structure

.
├── docs
├── Examples
│   └── example.ipynb
├── prenergy
│   ├── chemicaldatafeaturizer.py
│   ├── chemicalpredictor.py
│   └── __init__.py
├── requirements.txt
├── setup.py
└── _files
    └── model_300dim.pkl

Features

• Chemical Data Featurization: Extract useful features from chemical data.
• Predictive Modeling: Pre-trained and customizable machine learning models for predicting chemical reaction energies.
• Easy-to-use API: Designed for both novice and expert users.

Installation

To install the package, run:

pip install repo_name

Or, to install the package from the source code, navigate to the root directory and run:

python setup.py install

Usage

For a comprehensive example, check the Jupyter notebook under Examples/example.ipynb.

Quick example:

from prenergy import chemicaldatafeaturizer, chemicalpredictor

# Initialize the featurizer and predictor
featurizer = ChemicalDataFeaturizer(data_file="your_data.csv")
predictor = ChemicalPredictor(model_file="your_model.pkl")

# Generate features
features = featurizer.generate_features()

# Train and evaluate the model
predictor.fit_and_evaluate(features)

Documentation

For more detailed information, please check the docs directory.

Dependencies

All the dependencies are listed in the requirements.txt file. They can be installed using:

pip install -r requirements.txt

Contributing

We welcome contributions! Please see docs/CONTRIBUTING.md for details on how to contribute.

License

This project is licensed under the MIT License - see the LICENSE file for details.

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For more information, please refer to the documentation in the docs directory. Feel free to report any issues or make feature requests.