Merge pull request #2431 from ncfrey/atomicconv-tutorial

[WIP] Tutorial 14 - Modeling Protein-Ligand Interactions with Atomic Convolutions
deepchem · Mar 11, 2021 · 7ed0125 · 7ed0125
2 parents 90f983d + b730a79
commit 7ed0125
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diff --git a/deepchem/feat/complex_featurizers/complex_atomic_coordinates.py b/deepchem/feat/complex_featurizers/complex_atomic_coordinates.py
@@ -19,7 +19,10 @@ def compute_neighbor_list(coords, neighbor_cutoff, max_num_neighbors,
                           periodic_box_size):
   """Computes a neighbor list from atom coordinates."""
   N = coords.shape[0]
-  import mdtraj
+  try:
+    import mdtraj
+  except ModuleNotFoundError:
+    raise ImportError("This function requires mdtraj to be installed.")
   traj = mdtraj.Trajectory(coords.reshape((1, N, 3)), None)
   box_size = None
   if periodic_box_size is not None: