Merge pull request #405 from lilleswing/402-ezinstall

- conda config --set always_yes yes --set changeps1 no

- conda update -q conda

- conda config --add channels http://conda.binstar.org/omnia

- conda install pandas

- conda install -c rdkit rdkit

- conda install -c omnia boost=1.59.0

- conda install -c omnia openbabel

- conda install joblib

- conda install h5py

- pip install six

- conda install -c conda-forge protobuf=3.1.0

- conda install -c omnia mdtraj

- pip install tensorflow==0.12.1

- bash scripts/install_deepchem_conda.sh deepchem

- source activate deepchem

- pip install yapf==0.16.0

- python setup.py install

script:

# DeepChem

# DeepChem

DeepChem aims to provide a high quality open-source toolchain that

democratizes the use of deep-learning in drug discovery, materials science, and quantum

    Try running tests for one submodule at a time if memory proves an issue.

### Using a conda environment

Alternatively, you can install deepchem in a new conda environment using the following bash commands:

Alternatively, you can install deepchem in a new conda environment using the conda commands in scripts/install_deepchem_conda.sh

```bash

conda create -n deepchem python=3.5 -y                  # Create new env

source activate deepchem                                # Activate it

conda install -c omnia openbabel=2.4.0 rdkit mdtraj -y  # Installs from omnia channel

conda install joblib scikit-learn -y                    # Installs from default channel

pip install six tensorflow-gpu nose                     # Pip installs

bash scripts/install_deepchem_conda.sh deepchem

pip install tensorflow-gpu==0.12.1                      # If you want GPU support

git clone https://github.com/deepchem/deepchem.git      # Clone deepchem source code from GitHub

cd deepchem

python setup.py install                                 # Manual install

#!/usr/bin/env bash

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

conda create --name $envname python=3.5

bash scripts/install_deepchem_conda.sh $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 $TF_BINARY_URL

pip install nose

python setup.py install

rm examples/results.csv || true

#!/usr/bin/env bash

# Used to make a conda environment with deepchem

# Change commented out line For gpu tensorflow

#export tensorflow=tensorflow-gpu

export tensorflow=tensorflow

if [ -z "$1" ]

then

    echo "Must Specify Conda Environment Name"

fi

export envname=$1

conda create -y --name $envname python=3.5

source activate $envname

conda install -y -c omnia openbabel=2.4.0

conda install -y -c rdkit rdkit

conda install -y joblib

yes | pip install six

conda install -y -c omnia mdtraj

conda install -y scikit-learn

conda install -y setuptools

conda install -y keras

conda install -y -c conda-forge protobuf=3.1.0

yes | pip install $tensorflow==0.12.1

yes | pip install nose