Installation

Requirements

Mobius requires a number of Python packages, notably:

• botorch

• gpytorch

• matplotlib

• mhfp

• numpy

• pandas

• ray

• rdkit

• scikit-learn

• scipy

• torch

Instructions

I highly recommand you to install Mamba (https://github.com/conda-forge/miniforge#mambaforge) if you want a clean python environnment. To install everything properly with mamba, you just have to do this:

mamba env create -f environment.yaml -n mobius
mamba activate mobius

We can now install the mobius package from the PyPI index:

# This is not a mistake, the package is called moebius on PyPI
pip install moebius

You can also get it directly from the source code:

pip install git+https://git.scicore.unibas.ch/schwede/mobius.git@v0.3