Install DeepChem in Python

DeepChem is a powerful library for deep learning in chemistry and drug discovery. It simplifies complex tasks like molecular modeling.

This guide will help you install DeepChem in Python easily. Follow the steps below to get started.

Prerequisites

Before installing DeepChem, ensure you have Python 3.6 or higher. You also need pip installed.

Check your Python version using python --version. If you need to update Python, download it from the official website.

python --version

Install DeepChem Using pip

The easiest way to install DeepChem is via pip. Run the following command in your terminal.

pip install deepchem

This will download and install DeepChem along with its dependencies. Wait for the process to complete.

Verify the Installation

After installation, verify it works by importing DeepChem in Python. Open a Python shell and run the following.

import deepchem
print(deepchem.__version__)

If no errors appear, DeepChem is installed correctly. You should see the version number.

Common Installation Issues

Sometimes, installation fails due to missing dependencies. Here are common fixes.

Error: Missing RDKit

DeepChem relies on RDKit. Install it first if you get errors.

pip install rdkit

Error: Build Tools Required

On Windows, you may need build tools. Install them using this command.

pip install --global-option build_ext --global-option -IC:\path\to\include deepchem

For more help, check the build tools guide.

Install DeepChem in a Virtual Environment

To avoid conflicts, use a virtual environment. Here’s how to set it up.

python -m venv deepchem_env
source deepchem_env/bin/activate  # Linux/Mac
deepchem_env\Scripts\activate     # Windows
pip install deepchem

This isolates DeepChem from other projects. Learn more about virtual environments.

Example: Using DeepChem

Here’s a simple example to load a dataset and train a model.

import deepchem as dc
tasks, datasets, transformers = dc.molnet.load_tox21()
train, valid, test = datasets
model = dc.models.MultitaskClassifier(n_tasks=12, n_features=1024)
model.fit(train, nb_epoch=10)

This code loads the Tox21 dataset and trains a classifier. DeepChem makes it easy to work with chemical data.

Conclusion

Installing DeepChem in Python is straightforward with pip. Follow the steps above to set it up.

If you encounter issues, check dependencies or use a virtual environment. For more libraries, see LIME installation.

DeepChem is a powerful tool for AI in chemistry. Start exploring its features today.