Install DGL-LifeSci

This topic explains how to install DGL-LifeSci. We recommend installing DGL-LifeSci by using conda or pip.

System requirements

DGL-LifeSci works with the following operating systems:

  • Ubuntu 16.04

  • macOS X

  • Windows 10

DGL-LifeSci requires:

If you have just installed DGL, the first time you use it, a message will pop up as follows:

DGL does not detect a valid backend option. Which backend would you like to work with?
Backend choice (pytorch, mxnet or tensorflow):

and you need to enter pytorch.

Additionally, we require RDKit 2018.09.3 for cheminformatics. We recommend installing it with

conda install -c conda-forge rdkit==2018.09.3

Other verions of RDKit are not tested.

Install from conda

If conda is not yet installed, get either miniconda or the full anaconda.

conda install -c dglteam dgllife

Install from pip

pip install dgllife

Install from source

To use the latest experimental features,

git clone https://github.com/awslabs/dgl-lifesci.git
cd dgl-lifesci/python
python setup.py install