topoindex 0.1.3

A Python library for computing topological indices from SMILES using NetworkX

🧠 TopoIndex

TopoIndex is a Python library for computing topological indices of molecular and graph structures using NetworkX. It supports input via SMILES strings and is designed for mathematical chemistry, cheminformatics, and graph theory applications.

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📦 Features

• ✅ Wiener Index
• ✅ Zagreb Indices (First & Second)
• ✅ Hyper-Wiener Index
• ✅ Randic Index
• ✅ Balaban Index
• ✅ Eccentric Connectivity Index
• 📘 More indices coming soon!

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🚀 Installation

Once released on PyPI:

pip install topoindex

For now (manual installation):

git clone https://github.com/avimallick/topoindex.git
cd topoindex
pip install .

⚠️ Requires networkx. RDKit must be installed separately via Conda:

conda install -c rdkit rdkit

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🧪 Example Usage

from topoindex import (
    wiener_index,
    first_zagreb_index,
    second_zagreb_index,
    hyper_wiener_index,
    randic_index,
    balaban_index,
    eccentric_connectivity_index,
)

smiles = "CCO"  # Ethanol

print("Wiener:", wiener_index(smiles))
print("Zagreb-1:", first_zagreb_index(smiles))
print("Zagreb-2:", second_zagreb_index(smiles))
print("Hyper-Wiener:", hyper_wiener_index(smiles))
print("Randic:", randic_index(smiles))
print("Balaban:", balaban_index(smiles))
print("Eccentric Connectivity:", eccentric_connectivity_index(smiles))


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## 🧠 What are Topological Indices?

Topological indices are numerical descriptors of graph structure widely used in:

- Molecular property prediction
- Graph similarity comparison
- Cheminformatics and QSPR/QSAR
- Network analysis

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## 📁 Project Structure

topoindex/ ├── indices/ # Core index computations ├── utils/ # SMILES to graph conversion ├── tests/ # Unit tests (Pytest) ├── examples/ # Example usage scripts

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## 📝 License

Licensed under the [MIT License](LICENSE).

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## 🤝 Contributing

Pull requests are welcome. If you'd like to contribute a new index or optimization, please open an issue first.

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## 👨‍💻 Author

Developed by [Avinash Mallick](https://github.com/avimallick).