Commit 73f25432 authored by Bharath Ramsundar's avatar Bharath Ramsundar
Browse files

Updating examples

parent 2c87c060

deepchem/datasets/muv_datasets.py

+25 −7
Original line number Diff line number Diff line
@@ -14,7 +14,7 @@ from deepchem.featurizers.featurize import DataLoader 
from deepchem.featurizers.fingerprints import CircularFingerprint

from deepchem.transformers import BalancingTransformer



def load_muv(base_dir, reload=True):

def load_muv(base_dir, reload=True, frac_train=.8):

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

  # Set some global variables up top

  reload = True
@@ -32,6 +32,8 @@ def load_muv(base_dir, reload=True): 
  current_dir = os.path.dirname(os.path.realpath(__file__))

  #Make directories to store the raw and featurized datasets.

  data_dir = os.path.join(base_dir, "dataset")

  train_dir = os.path.join(base_dir, "train_dataset")

  valid_dir = os.path.join(base_dir, "valid_dataset")



  # Load MUV dataset

  print("About to load MUV dataset.")
@@ -44,12 +46,12 @@ def load_muv(base_dir, reload=True): 
  # Featurize MUV dataset

  print("About to featurize MUV dataset.")

  featurizer = CircularFingerprint(size=1024)

  all_MUV_tasks = sorted(['MUV-692', 'MUV-689', 'MUV-846', 'MUV-859', 'MUV-644',

  MUV_tasks = sorted(['MUV-692', 'MUV-689', 'MUV-846', 'MUV-859', 'MUV-644',

                      'MUV-548', 'MUV-852', 'MUV-600', 'MUV-810', 'MUV-712',

                      'MUV-737', 'MUV-858', 'MUV-713', 'MUV-733', 'MUV-652',

                      'MUV-466', 'MUV-832'])



  loader = DataLoader(tasks=all_MUV_tasks,

  loader = DataLoader(tasks=MUV_tasks,

                      smiles_field="smiles",

                      featurizer=featurizer,

                      verbosity=verbosity)
@@ -67,4 +69,20 @@ def load_muv(base_dir, reload=True): 
    for transformer in transformers:

        transformer.transform(dataset)



  return all_MUV_tasks, dataset, transformers
 
  X, y, w, ids = dataset.to_numpy()

  num_tasks = 17

  num_train = frac_train * len(dataset)

  MUV_tasks = MUV_tasks[:num_tasks]

  print("Using following tasks")

  print(MUV_tasks)

  X_train, X_valid = X[:num_train], X[num_train:]

  y_train, y_valid = y[:num_train, :num_tasks], y[num_train:, :num_tasks]

  w_train, w_valid = w[:num_train, :num_tasks], w[num_train:, :num_tasks]

  ids_train, ids_valid = ids[:num_train], ids[num_train:]



  train_dataset = Dataset.from_numpy(train_dir, X_train, y_train,

                                     w_train, ids_train, MUV_tasks)

  valid_dataset = Dataset.from_numpy(valid_dir, X_valid, y_valid,

                                     w_valid, ids_valid, MUV_tasks)

  

  return MUV_tasks, (train_dataset, valid_dataset), transformers

deepchem/datasets/nci_datasets.py

+4 −2
Original line number Diff line number Diff line
@@ -17,7 +17,8 @@ from deepchem.featurizers.featurize import DataLoader 
from deepchem.featurizers.fingerprints import CircularFingerprint

from deepchem.transformers import NormalizationTransformer



def load_nci(base_dir, reload=True, force_transform=False):

def load_nci(base_dir, reload=True, force_transform=False,

             shard_size=1000, num_shards_per_batch=4):

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

  # Set some global variables up top

  verbosity = "high"
@@ -70,7 +71,8 @@ def load_nci(base_dir, reload=True, force_transform=False): 
                      featurizer=featurizer,

                      verbosity=verbosity)

  if not reload or not os.path.exists(data_dir):

    dataset = loader.featurize(dataset_paths, data_dir)

    dataset = loader.featurize(dataset_paths, data_dir, shard_size=shard_size,

                               num_shards_per_batch=num_shards_per_batch)

    regen = True

  else:

    dataset = Dataset(data_dir, reload=True)

deepchem/datasets/pcba_datasets.py

+24 −4
Original line number Diff line number Diff line
@@ -14,7 +14,7 @@ from deepchem.featurizers.featurize import DataLoader 
from deepchem.featurizers.fingerprints import CircularFingerprint

from deepchem.transformers import BalancingTransformer



def load_pcba(base_dir, reload=True):

def load_pcba(base_dir, reload=True, frac_train=.8):

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

  # Set some global variables up top

  reload = True
@@ -31,6 +31,8 @@ def load_pcba(base_dir, reload=True): 
  current_dir = os.path.dirname(os.path.realpath(__file__))

  #Make directories to store the raw and featurized datasets.

  data_dir = os.path.join(base_dir, "dataset")

  train_dir = os.path.join(base_dir, "train_dataset")

  valid_dir = os.path.join(base_dir, "valid_dataset")



  # Load PCBA dataset

  print("About to load PCBA dataset.")
@@ -43,7 +45,7 @@ def load_pcba(base_dir, reload=True): 
  # Featurize PCBA dataset

  print("About to featurize PCBA dataset.")

  featurizer = CircularFingerprint(size=1024)

  all_PCBA_tasks = [

  PCBA_tasks = [

      'PCBA-1030','PCBA-1379','PCBA-1452','PCBA-1454','PCBA-1457',

      'PCBA-1458','PCBA-1460','PCBA-1461','PCBA-1468','PCBA-1469',

      'PCBA-1471','PCBA-1479','PCBA-1631','PCBA-1634','PCBA-1688',
@@ -70,7 +72,7 @@ def load_pcba(base_dir, reload=True): 
      'PCBA-902','PCBA-903','PCBA-904','PCBA-912','PCBA-914','PCBA-915',

      'PCBA-924','PCBA-925','PCBA-926','PCBA-927','PCBA-938','PCBA-995']



  loader = DataLoader(tasks=all_PCBA_tasks,

  loader = DataLoader(tasks=PCBA_tasks,

                      smiles_field="smiles",

                      featurizer=featurizer,

                      verbosity=verbosity)
@@ -89,4 +91,22 @@ def load_pcba(base_dir, reload=True): 
    for transformer in transformers:

        transformer.transform(dataset)



  return all_PCBA_tasks, dataset, transformers
 
  print("About to perform train/valid/test split.")

  num_train = frac_train * len(dataset)

  X, y, w, ids = dataset.to_numpy()

  num_tasks = 120

  PCBA_tasks = PCBA_tasks[:num_tasks]

  print("Using following tasks")

  print(PCBA_tasks)

  X_train, X_valid = X[:num_train], X[num_train:]

  y_train, y_valid = y[:num_train, :num_tasks], y[num_train:, :num_tasks]

  w_train, w_valid = w[:num_train, :num_tasks], w[num_train:, :num_tasks]

  ids_train, ids_valid = ids[:num_train], ids[num_train:]



  train_dataset = Dataset.from_numpy(train_dir, X_train, y_train,

                                     w_train, ids_train, PCBA_tasks)

  valid_dataset = Dataset.from_numpy(valid_dir, X_valid, y_valid,

                                     w_valid, ids_valid, PCBA_tasks)



  

  return PCBA_tasks, dataset, transformers

deepchem/datasets/tox21_datasets.py

+20 −9
Original line number Diff line number Diff line
@@ -14,12 +14,11 @@ from deepchem.featurizers.fingerprints import CircularFingerprint 
from deepchem.datasets import Dataset

from deepchem.transformers import BalancingTransformer



def load_tox21(base_dir, reload=True):

def load_tox21(base_dir, reload=True, num_train=7200):

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

  # Set some global variables up top

  reload = True

  verbosity = "high"

  model = "logistic"



  # Create some directories for analysis

  # The base_dir holds the results of all analysis
@@ -30,8 +29,9 @@ def load_tox21(base_dir, reload=True): 
    os.makedirs(base_dir)

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

  #Make directories to store the raw and featurized datasets.

  samples_dir = os.path.join(base_dir, "samples")

  data_dir = os.path.join(base_dir, "dataset")

  train_dir = os.path.join(base_dir, "train")

  valid_dir = os.path.join(base_dir, "valid")



  # Load Tox21 dataset

  print("About to load Tox21 dataset.")
@@ -44,19 +44,19 @@ def load_tox21(base_dir, reload=True): 
  # Featurize Tox21 dataset

  print("About to featurize Tox21 dataset.")

  featurizer = CircularFingerprint(size=1024)

  all_tox21_tasks = ['NR-AR', 'NR-AR-LBD', 'NR-AhR', 'NR-Aromatase', 'NR-ER',

  tox21_tasks = ['NR-AR', 'NR-AR-LBD', 'NR-AhR', 'NR-Aromatase', 'NR-ER',

                 'NR-ER-LBD', 'NR-PPAR-gamma', 'SR-ARE', 'SR-ATAD5',

                 'SR-HSE', 'SR-MMP', 'SR-p53']



  if not reload or not os.path.exists(data_dir):

    loader = DataLoader(tasks=all_tox21_tasks,

    loader = DataLoader(tasks=tox21_tasks,

                        smiles_field="smiles",

                        featurizer=featurizer,

                        verbosity=verbosity)

    dataset = loader.featurize(

        dataset_file, data_dir, shard_size=8192)

  else:

    dataset = Dataset(data_dir, all_tox21_tasks, reload=True)

    dataset = Dataset(data_dir, tox21_tasks, reload=True)



  # Initialize transformers 

  transformers = [
@@ -66,4 +66,15 @@ def load_tox21(base_dir, reload=True): 
    for transformer in transformers:

        transformer.transform(dataset)



  return all_tox21_tasks, dataset, transformers
 
  X, y, w, ids = dataset.to_numpy()

  X_train, X_valid = X[:num_train], X[num_train:]

  y_train, y_valid = y[:num_train], y[num_train:]

  w_train, w_valid = w[:num_train], w[num_train:]

  ids_train, ids_valid = ids[:num_train], ids[num_train:]



  train_dataset = Dataset.from_numpy(train_dir, X_train, y_train,

                                     w_train, ids_train, tox21_tasks)

  valid_dataset = Dataset.from_numpy(valid_dir, X_valid, y_valid,

                                     w_valid, ids_valid, tox21_tasks)

  

  return tox21_tasks, (train_dataset, valid_dataset), transformers

deepchem/hyperparameters/__init__.py

+1 −1
Original line number Diff line number Diff line
@@ -71,7 +71,7 @@ class HyperparamOpt(object): 
        model_dir = tempfile.mkdtemp()



      model = self.model_class(model_params, model_dir)

      model.fit(train_dataset)

      model.fit(train_dataset, **model_params)

      model.save()

    

      evaluator = Evaluator(model, valid_dataset, output_transformers)

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