Cheminf-EDU

ChemINF-EDU is a educational cheminformatics system designed to support a wide range of chemical data management tasks. It combines powerful user interfaces with robust RESTful APIs to provide seamless integration across various modules.

🚀 Quick Start

Option 1: Standalone Executable (Recommended)

Ready-to-run executable - No Python installation required!

1. Download or build the executable (see Building section)
2. Run the launcher: launch.bat
3. Open your browser to: http://localhost:8050

Option 2: Python Development Setup

For developers or customization:

1. Setup (first time only):

   # Create virtual environment
   python -m venv venv
   
   # Activate it (Windows PowerShell)
   .\venv\Scripts\Activate.ps1
   
   # Install dependencies  
   pip install -r requirements.txt

2. Run the application:

   # Easy launcher (recommended)
   python scripts/run.py
   
   # Or use platform launchers
   .\scripts\run.ps1        # PowerShell
   scripts\run.bat          # Command Prompt  

3. Open your browser to: http://localhost:8050

📋 Modules

This platform offers the following modules:

• Molecules: Manage and view detailed information about chemical molecules with SMILES data
• Inventory: Track and manage chemical inventory data including amounts and storage details
• Projects Maintenance: Organize and monitor projects related to chemical research and analysis
• Tasks Maintenance: Manage individual tasks and workflows within larger projects
• Reactions Maintenance: Define, view, and update chemical reaction data and kinetics
• Reaction Participants Maintenance: Oversee reaction components including reactants, products, and catalysts with their respective stoichiometric details
• Reaction Overview: Generate comprehensive overviews and chemical equations from aggregated reaction data
• REST API: Leverage a suite of RESTful endpoints for easy integration, automation, and data sharing across various applications

🗄️ Database

SQLite Database (Zero Configuration Required):

• Location: cheminf_edu.db (automatically created)
• Tables: 9 tables with sample chemistry data
• Data: 40 molecules, reactions, inventory, experiments, and more
• Backup: Simply copy the .db file

🛠️ Advanced Usage

# Start specific modules
python scripts/run.py --module molecules
python scripts/run.py --module reactions
python scripts/run.py --module inventory

# Database operations  
python scripts/run.py --test-db      # Test database
python scripts/run.py --init-db      # Initialize database

# Get help
python scripts/run.py --help

🏗️ Building Standalone Executable

Create a standalone Windows executable:

# Build the executable
distribution\build_tools\build.bat

# Run the built executable
launch.bat

Distribution Structure:

distribution/
├── ChemINF-EDU.exe          # Self-contained executable (~200-300MB)
├── build_tools/             # Build scripts and configuration
└── docs/                    # Build documentation

📁 Project Structure

cheminf-edu/
├── cheminf/                 # Main application package
│   ├── db/                  # Database layer (SQLite)
│   ├── molecules/           # Molecule management
│   ├── reactions/           # Chemical reactions  
│   ├── inventory/           # Chemical inventory
│   ├── lims_experiments/    # Laboratory experiments
│   └── projects/            # Project management
├── distribution/            # Standalone executable distribution
│   ├── build_tools/        # PyInstaller build configuration
│   └── docs/               # Build documentation
├── scripts/                 # Development launcher scripts
│   ├── run.py              # Main launcher (Python)
│   ├── run.ps1             # PowerShell launcher
│   └── run.bat             # Windows batch launcher
├── launch.bat              # Executable launcher
├── cheminf_edu.db          # SQLite database (auto-created)
└── requirements.txt        # Python dependencies