Functional Group Analyzer Web Application

A web application for analyzing functional groups in molecular structures, built with React frontend and Flask backend.

Features

• Molecular Input: Support for SMILES, SMARTS, and MOL file formats
• Functional Group Analysis: Identifies functional groups using SMARTS pattern matching
• Interactive Interface: Modern, responsive web interface
• Real-time Results: Fast analysis with detailed functional group information
• ChEBI Integration: Links to ChEBI database for additional chemical information

Setup instructions for local deployment.

Prerequisites

• Node.js (v16 or higher)
• Python 3.9+
• Git
• GitHub account
• Render.com account (free)

Installation & Local Development

1. Clone the repository:

   git clone https://github.com/hypowergravity/FunctionalGroupAnalyzer.git
   cd functional-group-analyzer

2. Install frontend dependencies:

   npm install

3. Install backend dependencies:

   cd backend
   pip install -r requirements.txt
   cd ..

Development

1. Start the backend server:

   cd backend
   python app.py

2. Start the frontend (in a separate terminal):

   npm start

3. Open http://localhost:3000 to view the application.

Usage

1. Enter Molecule: Input your molecule structure using:

   • SMILES notation (e.g., CCO for ethanol)
   • SMARTS patterns for substructure queries
   • MOL file content (paste or upload)

2. Analyze: Click "Analyze Functional Groups" to process the molecule

3. View Results: Browse the identified functional groups with detailed information including:

   • Functional group names and descriptions
   • Chemical categories and classifications
   • Reactivity information
   • ChEBI database links
   • SMARTS patterns

Technical Architecture

• Frontend: React.js with styled-components
• Backend: Flask (Python) with RDKit
• Chemical Analysis: RDKit for molecular processing
• Hosting: Render.com (free tier)
• Database: JSON file (functional groups database)

Data Sources

The application uses a comprehensive functional group database (functional_group_with_chebi_updated.json) containing:

• 850+ functional group patterns
• SMARTS pattern definitions
• ChEBI database integration
• Chemical categorization
• Reactivity information

License

This project is licensed under the MIT License.