Turn down exhuastiveness and add on py3 guards

__copyright__ = "Copyright 2016, Stanford University"

__license__ = "GPL"

import os

import sys

import unittest

import tempfile

import os

import shutil

import numpy as np

import deepchem as dc

  def test_vina_initialization(self):

    """Test that VinaPoseGenerator can be initialized."""

    # Note this may download autodock Vina...

    vpg = dc.dock.VinaPoseGenerator()

    vpg = dc.dock.VinaPoseGenerator(

        detect_pockets=False, exhaustiveness=1)

  def test_pocket_vina_initialization(self):

    """Test that VinaPoseGenerator can be initialized."""

    # Note this may download autodock Vina...

    if sys.version_info >= (3,0):

      return

    vpg = dc.dock.VinaPoseGenerator(

        detect_pockets=True, exhaustiveness=1)

  def test_vina_poses(self):

    """Test that VinaPoseGenerator creates pose files."""

    ligand_file = os.path.join(current_dir, "1jld_ligand.sdf")

    # Note this may download autodock Vina...

    vpg = dc.dock.VinaPoseGenerator()

    vpg = dc.dock.VinaPoseGenerator(

        detect_pockets=False, exhaustiveness=1)

    protein_pose_file, ligand_pose_file = vpg.generate_poses(

        protein_file, ligand_file, out_dir="/tmp")

    # Check returned files exist

    assert os.path.exists(protein_pose_file)

    assert os.path.exists(ligand_pose_file)

  def test_pocket_vina_poses(self):

    """Test that VinaPoseGenerator creates pose files."""

    if sys.version_info >= (3,0):

      return

    current_dir = os.path.dirname(os.path.realpath(__file__))

    protein_file = os.path.join(current_dir, "1jld_protein.pdb")

    ligand_file = os.path.join(current_dir, "1jld_ligand.sdf")

    # Note this may download autodock Vina...

    vpg = dc.dock.VinaPoseGenerator(

        detect_pockets=True, exhaustiveness=1)

    protein_pose_file, ligand_pose_file = vpg.generate_poses(

        protein_file, ligand_file, out_dir="/tmp")