🧬 MolView 360 – The Chemist's GitHub

Upload. Visualize. Analyze. Share.

A modern web platform for molecular visualization and property calculation.
Upload PDB/SDF files, view molecules in interactive 3D, and compute chemical properties instantly.

---

✨ Features

Feature	Description
🔬 3D Visualization	Interactive WebGL-powered molecular viewer with multiple rendering styles
📊 Property Calculation	Automatic computation of MW, LogP, TPSA, H-bond donors/acceptors, and more
📁 File Support	Upload PDB, SDF, and MOL2 molecular structure files
🗂️ Molecule Library	Organize, search, and filter your molecular collection
📤 Export Options	Download properties as CSV or JSON for further analysis
🎨 Style Controls	Toggle between cartoon, stick, sphere, and surface representations

---

🚀 Quick Start

Prerequisites

• Docker & Docker Compose
• Node.js 18+ (for local frontend development)
• Python 3.11+ (for local backend development)

One-Command Setup

# Clone the repository
git clone https://github.com/yourusername/molview-360.git
cd molview-360

# Start all services
docker-compose up -d

# Open in browser
# Frontend: http://localhost:5173
# API Docs: http://localhost:8000/docs

Local Development

# Backend
cd backend
python -m venv venv
source venv/bin/activate  # Windows: venv\Scripts\activate
pip install -r requirements.txt
uvicorn app.main:app --reload

# Frontend (new terminal)
cd frontend
npm install
npm run dev

---

🧪 Computed Properties

MolView 360 automatically calculates these molecular properties using RDKit:

Property	Description	Unit
Molecular Weight	Sum of atomic masses	g/mol
LogP	Partition coefficient (lipophilicity)	-
TPSA	Topological Polar Surface Area	Ų
H-Bond Donors	Number of hydrogen bond donors	count
H-Bond Acceptors	Number of hydrogen bond acceptors	count
Rotatable Bonds	Number of rotatable bonds	count
Molecular Formula	Chemical formula	-
SMILES	Canonical SMILES representation	-

---

🏗️ Architecture

┌─────────────────────────────────────────────────────────────┐
│                        Frontend                              │
│  React 18 + TypeScript + 3Dmol.js + Tailwind + shadcn/ui    │
└─────────────────────────────────────────────────────────────┘
                              │
                              ▼
┌─────────────────────────────────────────────────────────────┐
│                     REST API (FastAPI)                       │
│  /molecules  /properties  /export  /health                   │
└─────────────────────────────────────────────────────────────┘
                              │
              ┌───────────────┴───────────────┐
              ▼                               ▼
┌─────────────────────────┐     ┌─────────────────────────────┐
│   Chemistry Engine      │     │        Database             │
│       (RDKit)           │     │   SQLite / PostgreSQL       │
└─────────────────────────┘     └─────────────────────────────┘

See docs/ARCHITECTURE.md for detailed system design.

---

📁 Project Structure

molview-360/
├── frontend/          # React + TypeScript application
├── backend/           # FastAPI + RDKit server
├── docs/              # Documentation
├── data/              # Sample data files
├── scripts/           # Development utilities
├── docker-compose.yml # Development orchestration
└── README.md          # This file

See docs/PROJECT_STRUCTURE.md for complete directory layout.

---

🛠️ Tech Stack

Layer	Technology
Frontend	React 18, TypeScript, Vite, 3Dmol.js, Tailwind CSS, shadcn/ui
Backend	FastAPI, Python 3.11+, RDKit, SQLAlchemy 2.0, Pydantic v2
Database	SQLite (dev) / PostgreSQL (prod)
DevOps	Docker, GitHub Actions

See docs/TECH_STACK_ANALYSIS.md for technology decisions.

---

📄 License

This project is licensed under the MIT License - see LICENSE for details.

---

🙏 Acknowledgments

• RDKit - Open-source cheminformatics
• 3Dmol.js - WebGL molecular visualization
• RCSB PDB - Protein Data Bank
• shadcn/ui - Beautiful UI components

---

Built with ❤️ for the chemistry community