fixed travis.yml

- conda install -c omnia keras

- conda install seaborn

- conda install six

- conda install -c https://conda.anaconda.org/groakat pathos

- pip install --user git+https://github.com/uqfoundation/pathos

- python setup.py install

script:

- nosetests -v deepchem

from rdkit import Chem

from glob import glob

import re

from sklearn.externals import joblib

def extract_labels(pdbbind_label_file):

      labels[line[0]] = line[3]

  return labels

def construct_df(pdb_stem_directory, pdbbind_label_file, pdbbind_df_pkl):

def construct_df(pdb_stem_directory, pdbbind_label_file, pdbbind_df_joblib):

  """

  Takes as input a stem directory containing subdirectories with ligand

    and protein pdb/mol2 files, a pdbbind_label_file containing binding

                                              'protein_pdb', 'ligand_pdb',

                                              'ligand_mol2', 'label'))

  with open(pdbbind_df_pkl, "wb") as f:

    pickle.dump(pdbbind_df, f)

  joblib.dump(pdbbind_df, pdbbind_df_joblib)