mol-platform

A containerized microservice for molecular generation and analysis. Generates molecular variants through systematic mutations using RDKit. Features a REST API, web interface, and CLI tool with secure API key authentication.

---

Prerequisites

• Docker
• Docker Compose

---

Execution

To initiate the platform:

docker-compose up --build

Command Line Testing

For testing without the web interface, install and use the provided CLI tool:

# Build and install CLI (one-time)
cd backend
python3 -m venv venv && source venv/bin/activate && pip install build && python -m build
pipx install dist/mol_platform-1.0.0-py3-none-any.whl

# Test health
mol-platform --api-key your-key --health

# Generate molecule
mol-platform --api-key your-key --generate "CC(=O)OC1=CC=CC=C1C(=O)O"

Access Points

• API Documentation: http://localhost:8000/docs
• Frontend Interface: http://localhost:3000

---

API Reference

Molecule Generation

Endpoint: POST /generate_molecule

Facilitates the creation of molecular variants through systematic mutations.

Request Structure

{
  "base_smiles": "CC(=O)OC1=CC=CC=C1C(=O)O",
  "num_mutations": 3,
  "mutation_types": ["substituent", "bond_order", "atom_swap"]
}

Parameters:

• base_smiles: SMILES representation (required)
• num_mutations: Mutation count (optional, default: 3)
• mutation_types: Permitted mutation categories (optional)

Response Structure:

{
  "original_smiles": "CC(=O)OC1=CC=CC=C1C(=O)O",
  "generated_smiles": "CC(=O)Oc1cSCN)cccc1C(=O)O",
  "molecular_image": "base64_encoded_png",
  "properties": {
    "Molecular Weight": 180.16,
    "LogP": 1.31,
    "H-Bond Donors": 1,
    "H-Bond Acceptors": 3,
    "Topological Polar Surface Area": 63.6
  }
}

Available Mutations:

• substituent: Introduces substituent groups
• bond_order: Adjusts bonding configurations
• atom_swap: Exchanges atomic elements

Health Verification

Endpoint: GET /health

Provides service status confirmation.

Response Structure:

{
  "status": "healthy",
  "version": "1.0.0"
}