Installation

In BoFire we have several optional dependencies.

Domain and Optimization Algorithms

To install BoFire with optimization tools you can use

pip install bofire[optimization]

This will also install BoTorch that depends on PyTorch.

Design of Experiments

BoFire has functionality to create D-optimal experimental designs via the doe module. This module is depends on Cyipopt. A comfortable way to install Cyipopt and the dependencies is via

conda install -c conda-forge cyipopt

You have to install Cyipopt manually.

Just Domain

If you just want a data structure that represents the domain of an optimization problem you can

pip install bofire

Cheminformatics

Some features related to molecules and their representation depend on Rdkit.

pip install bofire[optimization,cheminfo]

Development Installation

If you want to contribute to BoFire, you might want to install in editable mode including the test dependencies. After cloning the repository via

git clone https://github.com/experimental-design/bofire.git

and cd bofire, you can proceed with

pip install -e .[optimization,cheminfo,docs,tests]