Fixing bugs

import os

import numpy as np

import shutil

from sklearn.linear_model import LogisticRegression

from sklearn.ensemble import RandomForestClassifier

from deepchem.utils.save import load_from_disk

from deepchem.datasets import Dataset

from deepchem.featurizers.featurize import DataLoader

from deepchem.featurizers.fingerprints import CircularFingerprint

from deepchem.splits import ScaffoldSplitter

from deepchem.splits import RandomSplitter

from deepchem.datasets import Dataset

from deepchem.transformers import BalancingTransformer

from deepchem.hyperparameters import HyperparamOpt

from deepchem.models.multitask import SingletaskToMultitask

from deepchem import metrics

from deepchem.metrics import Metric

from deepchem.metrics import to_one_hot

from deepchem.models.sklearn_models import SklearnModel

from deepchem.utils.evaluate import relative_difference

from deepchem.utils.evaluate import Evaluator

def load_tox21(base_dir, reload=True):

  """Load Tox21 datasets. Does not do train/test split"""

def compute_neighbor_list(coords, neighbor_cutoff, max_num_neighbors):

  """Computes a neighbor list from atom coordinates."""

  N = coords.shape[0]

  x_bins, y_bins, z_bins = get_cells(coords, neighbor_cutoff)

  # Associate each atom with cell it belongs to. O(N)

  """

  system_xyz = np.array(np.vstack(np.vstack((protein_xyz, ligand_xyz))))

  system_ob = ob.OBMol(protein_ob)

  system_ob += ligand_ob

  system_ob = ob.OBMol(protein)

  system_ob += ligand

  return system_xyz, system_ob