Cleanup

# Dataset Description

This example is based on the DUD-E group; it contained 102 datasets that were designed for the evaluation of methods to predict interactions between proteins and small molecules (Mysinger et al., 2012)

B Ramsundar, S Kearnes, P Riley, D Webster, D Konerding, V Pande

arXiv preprint arXiv:1502.02072

 No newline at end of file

This example is based on the DUD-E group; it contained 102 datasets that were

designed for the evaluation of methods to predict interactions between proteins

and small molecules (Mysinger et al., 2012)

  splitters = {'index': dc.splits.IndexSplitter(),

               'random': dc.splits.RandomSplitter()}

  splitter = splitters[split]

  ########################################################### DEBUG

  print("dataset.X.shape")

  print(dataset.X.shape)

  print("dataset.y.shape")

  print(dataset.y.shape)

  print("dataset.w.shape")

  print(dataset.w.shape)

  print("dataset.ids.shape")

  print(dataset.ids.shape)

  ########################################################### DEBUG

  train, valid, test = splitter.train_valid_test_split(dataset)

  transformers = []

from __future__ import division

from __future__ import unicode_literals

__author__ = "Bharath Ramsundar"

__copyright__ = "Copyright 2017, Stanford University"

__license__ = "MIT"

import os

import deepchem as dc

import numpy as np

# Chembl Examples

TODO(rbharath): Add example description