Commit 9ad359b2 authored by Vignesh's avatar Vignesh
Browse files

Fixed error with shapes while loading

parent 2ebaec77

deepchem/molnet/load_function/qm7_datasets.py

+1 −1
Original line number Diff line number Diff line
@@ -51,7 +51,7 @@ def load_qm7_from_mat(featurizer='CoulombMatrix', 
      )

    dataset = scipy.io.loadmat(dataset_file)

    X = np.concatenate([np.expand_dims(dataset['Z'], 2), dataset['R']], axis=2)

    y = dataset['T']

    y = dataset['T'].reshape(-1, 1)  # scipy.io.loadmat puts samples on axis 1

    w = np.ones_like(y)

    dataset = deepchem.data.DiskDataset.from_numpy(X, y, w, ids=None)

  else:

CRA Git | Maintained and supported by SUSTech CRA and CCSE