update test, docs

reactions

CCS(=O)(=O)Cl.OCCBr>CCN(CC)CC.CCOCC>CCS(=O)(=O)OCCBr

CC(C)CS(=O)(=O)Cl.OCCCl>CCN(CC)CC.CCOCC>CC(C)CS(=O)(=O)OCCCl

O=[N+]([O-])c1cccc2cnc(Cl)cc12>CC(=O)O.O.[Fe].[Na+].[OH-]>Nc1cccc2cnc(Cl)cc12

Cc1cc2c([N+](=O)[O-])cccc2c[n+]1[O-].O=P(Cl)(Cl)Cl>>Cc1cc2c([N+](=O)[O-])cccc2c(Cl)n1

 No newline at end of file

def test_get_shard_size():

  """Test that using ids for getting the shard size does not break the method."""

  num_datapoints = 100

  num_features = 10

  num_tasks = 10

  # Generate data

  X = np.random.rand(num_datapoints, num_features)

  y = np.random.randint(2, size=(num_datapoints, num_tasks))

  w = np.random.randint(2, size=(num_datapoints, num_tasks))

  ids = np.array(["id"] * num_datapoints)

  """

  Test that using ids for getting the shard size does not break the method.

  The issue arises when attempting to load a dataset that does not have a labels

  column. The create_dataset method of the DataLoader class sets the y to None

  in this case, which causes the existing implementation of the get_shard_size()

  method to fail, as it relies on the dataset having a not None y column. This

  consequently breaks all methods depending on this, like the splitters for

  example.

  Note

  ----

  DiskDatasets without labels cannot be resharded!

  """

  dataset = dc.data.DiskDataset.from_numpy(X, y, w, ids)

  assert dataset.get_shard_size() == 100

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

  file_path = os.path.join(current_dir, "reaction_smiles.csv")

  featurizer = dc.feat.DummyFeaturizer()

  loader = dc.data.CSVLoader(tasks=[], feature_field="reactions", featurizer=featurizer)

  dataset.reshard(shard_size=15)

  assert dataset.get_shard_size() == 15

  dataset = loader.create_dataset(file_path)

  assert dataset.get_shard_size() == 4