ToxiChemPy: Advanced computational framework for toxicology research

ToxiChemPy is an open-source scientific library designed for toxicologists. The toolkit provides a comprehensive framework for toxicity assessment, risk evaluation, and data visualization, bridging experimental toxicology and cheminformatics.

The library is structured as a Python package (`toxichempy`), which contains multiple subpackages.

  • `toxichempy.data_collection`: Tools for acquiring, cleaning, and structuring toxicology datasets.

  • `toxichempy.chemoinformatics`: Provides cheminformatics tools for molecular descriptors and chemical structure analysis.

  • `toxichempy.experimental_toxicology`: Supports in-vitro/in-vivo toxicity data analysis and dose-response modeling.

  • `toxichempy.computational_toxicology`: Implements QSAR modeling, docking simulations, and ADMET predictions.

  • `toxichempy.machine_learning`: Enables predictive modeling for toxicity classification and AI-driven analysis.

  • `toxichempy.risk_assessment`: Provides tools for chemical exposure modeling, risk evaluation, and regulatory compliance.

  • `toxichempy.statistical_analysis`: Includes statistical modeling, correlation analysis, and hypothesis testing.

  • `toxichempy.visualization`: Tools for toxicity heatmaps, exposure-response plots, and data-driven reports.

  • `toxichempy.pipeline_framework`: Automates toxicology workflows by integrating data processing and modeling.

  • `toxichempy.utils`: Contains helper functions and utility tools for toxicology research.

Getting Started

Installation

  1. Clone the Repository

    git clone https://github.com/your-repo/ToxiChemPy.git
cd ToxiChemPy

  2. Install with Poetry (Recommended)

    poetry install

  3. Or Install with pip

    pip install toxichempy

Example: Molecular Descriptor Analysis

Compute molecular descriptors for a chemical compound (e.g., ethanol):

from toxichempy.cheminformatics import MolecularDescriptors

molecule = "CCO"  # Ethanol
descriptors = MolecularDescriptors(molecule)
print(descriptors.get_all())

This example demonstrates ToxiChemPy’s capability for rapid molecular property analysis.

License & Acknowledgments

  • License: MIT License

  • Acknowledgments: Developed as part of Deepak Kumar Sachan’s Ph.D. research at CSIR-IITR, with support from [Grant Name] by [Funding Agency].