GCN on tox21

Intro

Use GCN to extract the compounds's features,predict whether they could activate the signal path.

install

Conda environment is recommended. use folowing command to set a conda virtual env.

$conda create --name DGL_py36_pytorch1.2_chem

$conda install --name DGL_py36_pytorch1.2_chem pytorch=1.2 torchvision -c pytorch

$conda install --name DGL_py36_pytorch1.2_chem -c dglteam dgl-cuda10.0=0.4.0

$conda install --name DGL_py36_pytorch1.2_chem --update-deps --force libpng

$conda install --name DGL_py36_pytorch1.2_chem --update-deps --force -c conda-forge rdkit

run

$conda activate DGL_py36_pytorch1.2_chem

$python test.py