ChemRiskPredict is a Python package designed to predict the potential hazards of chemical molecules based on their Canonical SMILES structures. This package leverages cheminformatics and machine learning techniques to provide accurate hazard predictions. The data used for training the models is collected from PubChem's PUG-REST API.
To install ChemRiskPredict, you can use pip:
pip install git+https://github.com/mwolfe03/ChemRiskPredict.gitThe following Python packages are required:
- pandas
- scikit-learn
- rdkit
- requests
These dependencies will be installed automatically when you install ChemRiskPredict.
This project is licensed under the MIT License
For any inquiries or issues, please contact the author:
- Authors: Mateo Wolfe, Peter Reist
- Emails: [email protected], [email protected]
Data is collected from PubChem's PUG-REST API: https://pubchem.ncbi.nlm.nih.gov/rest/pug_view