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# HITL Drug Discovery - Modular Architecture
## 🏗️ Project Structure
```
HITL_Drug_Discovery/
├── main.py # Main entry point
├── app.py # Legacy monolithic app (backup)
├── requirements.txt # Dependencies
├── README.md # Original README
├── README_MODULAR.md # This file
└── src/ # Modular source code
├── __init__.py
├── app.py # Main application orchestrator
├── molecules/ # Molecular analysis and variations
│ ├── __init__.py
│ ├── analysis.py # Molecular property calculations
│ └── variations.py # Structure variation generation
├── ai/ # AI services
│ ├── __init__.py
│ └── services.py # AI chat and structure generation
├── ui/ # UI components and handlers
│ ├── __init__.py
│ ├── components.py # UI component definitions
│ └── handlers.py # Event handlers and business logic
└── config/ # Configuration and settings
├── __init__.py
└── settings.py # App configuration and constants
```
## 🚀 Running the Application
### Option 1: Modular Version (Recommended)
```bash
python main.py
```
### Option 2: Legacy Monolithic Version
```bash
python app.py
```
## 📁 Module Descriptions
### `src/molecules/`
- **`analysis.py`**: Molecular property calculations, SMILES validation, drug-likeness assessment
- **`variations.py`**: Generation of multiple molecular structure visualizations
### `src/ai/`
- **`services.py`**: AI-powered chat responses and structure generation using OpenAI GPT-OSS-20B
### `src/ui/`
- **`components.py`**: Reusable UI component definitions for Gradio interface
- **`handlers.py`**: Event handlers, business logic, and state management
### `src/config/`
- **`settings.py`**: Application configuration, constants, and styling
### `src/app.py`
- **Main orchestrator**: Ties all modules together and creates the Gradio interface
## 🔧 Benefits of Modular Architecture
1. **Maintainability**: Each module has a single responsibility
2. **Testability**: Individual modules can be tested in isolation
3. **Scalability**: Easy to add new features without affecting existing code
4. **Readability**: Clear separation of concerns
5. **Reusability**: Components can be reused across different parts of the app
6. **Professional**: Industry-standard project structure
## 🧪 Key Features
- **Molecular Analysis**: SMILES validation, property calculations, drug-likeness assessment
- **Chemical Variations**: Multiple visualization styles and rendering options
- **AI Structure Generation**: AI-powered molecular structure suggestions
- **Interactive UI**: Clean, modern interface with real-time feedback
- **Bookmarking**: Save and manage favorite molecular structures
## 🔄 Migration from Monolithic
The original `app.py` (1082 lines) has been refactored into:
- **6 focused modules** with clear responsibilities
- **~200 lines per module** for better maintainability
- **Clean imports** and dependencies
- **Preserved functionality** with improved organization
## 🚀 Future Enhancements
With the modular structure, it's now 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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