A comprehensive Python toolkit for analyzing molecular complexes using FairChem and GemNet models. Optimizes absorbent and analyte structures, forms complexes, and predicts molecular properties.

• 🔬 ML-Powered Optimization - State-of-the-art FairChem models for precise molecular geometry optimization
• 🔗 Intelligent Complex Formation - Automated absorbent-analyte binding with configurable geometries
• 📊 Comprehensive Property Prediction - Calculate electronic, energetic, and spectroscopic properties
• 🖥️ Beautiful GUI - Modern React-based web interface
• 🐧 Linux Desktop App - Installable DEB package for Ubuntu/Debian

⬇️ Download DEB Package (Latest Release)

# Install
sudo dpkg -i molecular-analyzer-deb.deb

# Run
molecular-analyzer

# Clone the repository
git clone https://github.com/Safi-ullah-majid/Molecular-Complex-Analysis.git
cd Molecular-Complex-Analysis

# Install Python dependencies
pip install -r requirements.txt

# Install frontend dependencies
cd frontend
npm install
cd ..

Option 1: Web Interface

# Start backend (serves both API and frontend)
python3 api.py

# Open browser at http://localhost:8000

Option 2: Linux Desktop App

# Install the DEB package
sudo dpkg -i molecular-analyzer-deb.deb

# Run from applications menu or terminal
molecular-analyzer

Option 3: Simple Launcher

./launch.sh

Upload Interface

Upload your absorbent and analyte .gjf files with drag-and-drop support

Analysis Results

View comprehensive molecular properties including HOMO-LUMO gap, binding energy, and more

Settings Panel

Configure optimization parameters, DFT methods, and computational settings

Molecular-Complex-Analysis/
├── api.py                    # FastAPI backend
├── analyzer.py               # Core analysis code
├── requirements.txt          # Python dependencies
├── launch.sh                 # Simple launcher
├── icon.png                  # App icon
├── frontend/                 # React frontend
│   ├── src/
│   │   ├── App.jsx
│   │   ├── index.js
│   │   └── index.css
│   └── package.json
├── docs/                     # Documentation & screenshots
├── uploads/                  # Uploaded files (gitignored)
├── results/                  # Analysis results (gitignored)
└── README.md

# Build frontend
cd frontend
npm run build
cd ..

# Run the app
python3 api.py

See BUILD.md for detailed instructions on creating the Linux desktop app.

from analyzer import MolecularComplexAnalyzer

# Initialize analyzer
analyzer = MolecularComplexAnalyzer()

# Analyze complex
structure, properties = analyzer.analyze_complex(
    absorbent_path="absorbent.gjf",
    analyte_path="analyte.gjf",
    output_prefix="complex_analysis"
)

# Access results
print(f"Binding Energy: {properties['binding_energy']:.2f} kcal/mol")
print(f"HOMO-LUMO Gap: {properties['homo_lumo_gap']:.2f} eV")
print(f"Dipole Moment: {properties['dipole_moment']:.2f} D")

Contributions are welcome! Here's how you can help:

• 🐛 Report bugs via Issues
• 💡 Suggest features and enhancements
• 📝 Submit pull requests for bug fixes and new features
• 📚 Improve documentation

1. Fork the repository
2. Create your feature branch (git checkout -b feature/AmazingFeature)
3. Commit your changes (git commit -m 'Add some AmazingFeature')
4. Push to the branch (git push origin feature/AmazingFeature)
5. Open a Pull Request

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

Built with powerful open-source tools:

• FairChem - ML models for molecular property prediction
• GemNet - Geometric message passing neural networks
• ASE - Atomic Simulation Environment
• React - Frontend framework
• FastAPI - Backend API framework

Safi Ullah Majid

• GitHub: @Safi-ullah-majid
• Project: Molecular-Complex-Analysis