Commit 6621447b authored by nd-02110114's avatar nd-02110114
Browse files

🐛 fix test

parent 5231d757

deepchem/dock/binding_pocket.py

+1 −1
Original line number Diff line number Diff line
@@ -90,7 +90,7 @@ class ConvexHullPocketFinder(BindingPocketFinder): 


    Parameters

    ----------

    scoring_model: `dc.models.Model`, optional (default None)

    scoring_model: Model, optional (default None)

      If specified, use this model to prune pockets.

    pad: float, optional (default 5.0)

      The number of angstroms to pad around a binding pocket's atoms

deepchem/dock/docking.py

+3 −3
Original line number Diff line number Diff line
@@ -38,11 +38,11 @@ class Docker(object): 


    Parameters

    ----------

    pose_generator: `PoseGenerator`

    pose_generator: PoseGenerator

      The pose generator to use for this model

    featurizer: `ComplexFeaturizer`, optional (default None)

    featurizer: ComplexFeaturizer, optional (default None)

      Featurizer associated with `scoring_model`

    scoring_model: `Model`, optional (default None)

    scoring_model: Model, optional (default None)

      Should make predictions on molecular complex.

    """

    if ((featurizer is not None and scoring_model is None) or

deepchem/dock/pose_generation.py

+1 −1
Original line number Diff line number Diff line
@@ -103,7 +103,7 @@ class VinaPoseGenerator(PoseGenerator): 
    sixty_four_bits: bool, optional (default True)

      Specifies whether this is a 64-bit machine. Needed to download

      the correct executable.

    pocket_finder: object, optional (default None)

    pocket_finder: BindingPocketFinder, optional (default None)

      If specified should be an instance of

      `dc.dock.BindingPocketFinder`.

    """

deepchem/utils/voxel_utils.py

+2 −0
Original line number Diff line number Diff line
@@ -142,6 +142,8 @@ def voxelize(get_voxels: Callable[..., Any], 
  if feature_dict is not None:

    for key, features in feature_dict.items():

      voxels = get_voxels(coordinates, key, box_width, voxel_width)

      if len(voxels.shape) == 1:

        voxels = np.expand_dims(voxels, axis=0)

      for voxel in voxels:

        if ((voxel >= 0) & (voxel < voxels_per_edge)).all():

          if hash_function is not None:

CRA Git | Maintained and supported by SUSTech CRA and CCSE