Commit ac94dca7 authored by mapleaf's avatar mapleaf
Browse files

use complexe names as IDs in dataset instead of numbers

parent 218c7b35
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+5 −2
Original line number Diff line number Diff line
@@ -305,8 +305,11 @@ def load_pdbbind(reload=True,
  # Delete labels for failing elements
  labels = np.delete(labels, failures)
  labels = labels.reshape((len(labels), 1))
  dataset = deepchem.data.DiskDataset.from_numpy(features, labels)
  print('Featurization complete.')
  ids = np.delete(pdbs, failures)

  print("\nConstruct dataset excluding failing featurization elements...")
  dataset = deepchem.data.DiskDataset.from_numpy(features, y=labels, ids=ids)

  # No transformations of data
  transformers = []