Jenkins.sh

#/bin/bash

envname=`cat /dev/urandom | tr -dc 'a-zA-Z0-9' | fold -w 16 | head -n 1`

conda create --name $envname

source activate $envname

conda install -c omnia openbabel=2.4.0

conda install -c rdkit rdkit

conda install joblib

pip install six

conda install -c omnia mdtraj

conda install scikit-learn

conda install setuptools

conda install keras

conda install -c conda-forge protobuf=3.1.0

export TF_BINARY_URL=https://storage.googleapis.com/tensorflow/linux/gpu/tensorflow_gpu-0.12.1-cp35-cp35m-linux_x86_64.whl

pip install --upgrade $TF_BINARY_URL || true

pip install --upgrade $TF_BINARY_URL

pip install nose

python setup.py install

cd examples

python benchmark.py tox21

source deactivate

conda remove --name $envname --all

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