Installation

DeepChem Server can be installed and run in several ways. The recommended approach is using Docker for the easiest setup and deployment.

Docker Installation (Recommended)

Docker provides the simplest way to get DeepChem Server running with all dependencies pre-configured.

Prerequisites

• Docker installed on your system

• Docker Compose (usually included with Docker Desktop)

Steps

1. Clone the Repository

   git clone <repository-url>
   cd deepchem-server
   

2. Start the Server

   bash docker.sh
   

   This script will:

   • Build the Docker image with all required dependencies

   • Start the server container

   • Expose the API on port 8000

3. Verify Installation

   Open your browser and navigate to:

   • API Documentation: http://localhost:8000/docs

   • Health Check: http://localhost:8000/healthcheck

Manual Installation

For development or custom deployments, you can install DeepChem Server manually.

Prerequisites

• Python 3.8 or higher

• pip package manager

• Virtual environment (recommended)

Steps

1. Clone the Repository

   git clone <repository-url>
   cd deepchem-server
   

2. Create Virtual Environment

   python -m venv venv
   source venv/bin/activate  # On Windows: venv\Scripts\activate
   

3. Install Dependencies

   pip install -r deepchem_server/requirements.txt
   

4. Start the Server

   bash start-dev-server.sh
   

   Or manually:

   cd deepchem_server
   uvicorn main:app --host 0.0.0.0 --port 8000 --reload
   

Development Setup

For developers who want to contribute or customize the server:

1. Install in Development Mode

   pip install -e .
   

2. Run Tests

   cd py-ds/tests
   python test_upload_featurize.py
   

Server Configuration

DeepChem Server is built with FastAPI. For detailed information about server configuration, deployment, and advanced settings, please refer to the FastAPI documentation.

For interactive API documentation and testing, visit http://localhost:8000/docs once your server is running.

Verification

After installation, verify that everything is working correctly:

1. Health Check

   curl http://localhost:8000/healthcheck
   

   Expected response: {"status": "ok"}

2. API Documentation

   Visit http://localhost:8000/docs to see the interactive API documentation.

3. Run Test Upload

   cd py-ds/tests
   python test_upload_featurize.py
   

Troubleshooting

Common Issues

Port Already in Use

If port 8000 is already in use, either stop the service using it or refer to the FastAPI documentation for configuration options.

Docker Issues

Make sure Docker is running and you have sufficient permissions:

docker --version
docker ps

Memory Issues

DeepChem operations can be memory-intensive. Ensure you have at least 4GB of available RAM.

Getting Help

If you encounter issues:

1. Check the server logs for error messages

2. Verify all dependencies are correctly installed

3. Ensure your system meets the minimum requirements

4. Consult the FastAPI documentation for deployment and configuration questions

5. Create an issue on the repository for DeepChem Server specific problems