Skip to content

README.md

Latest commit

 

History

History
97 lines (70 loc) · 2.52 KB

README.md

File metadata and controls

97 lines (70 loc) · 2.52 KB

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.