deepchem

Deep Learning Toolchain for Cheminformatics and Protein Analysis

Requirements

• rdkit
• sklearn
• numpy
• keras
• [vs-utils] (https://github.com/pandegroup/vs-utils.git)

Linux (64-bit) Installation

deepchem currently requires Python 2.7

###Anaconda 2.7 Download the 64-bit Python 2.7 version of Anaconda for linux here.

Follow the installation instructions

###openbabel

conda install -c omnia openbabel

Follow the onscreen installation instructions

###rdkit

conda install -c omnia rdkit

Follow the onscreen installation instructions

###keras Clone the keras git repository

git clone https://github.com/fchollet/keras.git

Cd into the keras directory and execute

python setup.py install

###vs_utils Clone the vs_utils git repository

git clone https://github.com/pandegroup/vs-utils.git

Cd into the vs-utils directory and execute

python setup.py develop

###deepchem Clone the deep_chem git repository

git clone https://github.com/pandegroup/deepchem.git

Cd into the deepchem directory and execute

python setup.py develop