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---
title: HITL Drug Discovery
emoji: 🧬
colorFrom: blue
colorTo: purple
sdk: gradio
sdk_version: 5.49.1
app_file: app.py
pinned: false
hf_oauth: true
hf_oauth_scopes:
- inference-api
license: apache-2.0
short_description: HITL Drug Discovery with AI Chat and Molecular Analysis
---
# 🧬 HITL Drug Discovery Platform
An advanced drug discovery platform combining AI-powered chat with molecular visualization and property analysis using [Gradio](https://gradio.app), [RDKit](https://www.rdkit.org/), and the [Hugging Face Inference API](https://huggingface.co/docs/api-inference/index).
## 🚀 Quick Start
### Running the Application
```bash
# Easy launcher (recommended)
python run.py
# Direct launch
python app.py
# Legacy version (backup)
python legacy/app_legacy.py
```
### Access
Once running, open your browser to: **http://localhost:7860**
## ✨ Key Features
- **🤖 AI Chat Assistant**: Expert medicinal chemistry guidance and structure generation
- **🔬 Molecular Analysis**: Calculate drug-likeness properties and Lipinski's Rule of Five
- **🎨 Interactive Visualization**: High-quality molecular structure rendering with multiple styles
- **📚 Drug Discovery Library**: Curated collection of pharmaceutical compounds
- **⚡ Real-time Property Calculation**: Molecular weight, LogP, TPSA, hydrogen bonding, and more
- **🔄 Chemical Variations**: Generate multiple visualization styles of molecular structures
- **💾 Bookmarking**: Save and manage favorite molecular structures
## 🏗️ Project Structure
```
HITL_Drug_Discovery/
├── app.py # Main entry point
├── run.py # Easy launcher script
├── requirements.txt # Dependencies
├── src/ # Modular source code
│ ├── app.py # Main application orchestrator
│ ├── molecules/ # Molecular analysis and variations
│ │ ├── analysis.py # Property calculations & validation
│ │ └── variations.py # Structure variation generation
│ ├── ai/ # AI services
│ │ └── services.py # AI chat and structure generation
│ ├── ui/ # UI components and handlers
│ │ ├── components.py # UI component definitions
│ │ └── handlers.py # Event handlers and business logic
│ └── config/ # Configuration and settings
│ └── settings.py # App configuration and styling
└── legacy/ # Legacy monolithic version (backup)
└── app_legacy.py
```
## 🔧 Technical Architecture
### Modular Design Benefits
- **Maintainability**: Each module has a single responsibility
- **Testability**: Individual modules can be tested in isolation
- **Scalability**: Easy to add new features without affecting existing code
- **Readability**: Clear separation of concerns
- **Reusability**: Components can be reused across different parts of the app
### Key Modules
- **`molecules/analysis.py`**: SMILES validation, property calculations, drug-likeness assessment
- **`molecules/variations.py`**: Generation of multiple molecular structure visualizations
- **`ai/services.py`**: AI-powered chat responses using Hugging Face models
- **`ui/components.py`**: Reusable UI component definitions for Gradio interface
- **`ui/handlers.py`**: Event handlers, business logic, and state management
## 🛠️ Troubleshooting
### Virtual Environment Issues
```bash
# Create virtual environment
python -m venv venv
# Activate it
source venv/bin/activate # On Windows: venv\Scripts\activate
# Install dependencies
pip install -r requirements.txt
```
### Common Issues
- **Import Errors**: Make sure you're in the project directory and virtual environment is activated
- **Port Already in Use**: The app will automatically use the next available port
- **Missing Dependencies**: Run `pip install -r requirements.txt`
## 🚀 Future Enhancements
With the modular structure, it's easy to:
- Add new molecular analysis algorithms
- Implement additional AI models
- Create new UI components
- Add database integration
- Implement user authentication
- Add API endpoints
- Create unit tests for each module
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