Bugfix (9ecdd1be) · Commits · 钟慕尧 / deepchem

deepchem/models/tf_new_models/vina_model.py

+7 −1

Original line number	Diff line number	Diff line
		@@ -83,7 +83,13 @@ def compute_closest_neighbors(coords, cells, atoms_in_cells, neighbor_cells, N,
		for atom in range(N):
		atom_vec = coords[atom]
		cell = cells_for_atoms[atom]
		nbr_inds = neighbor_cells[cell]
		###################################################### DEBUG
		print("cell")
		print(cell)
		print("neighbor_cells")
		print(neighbor_cells)
		###################################################### DEBUG
		nbr_inds = tf.gather(neighbor_cells, tf.to_int32(cell))
		# Tensor of shape (26, k, ndim)
		nbr_atoms = tf.gather(atoms_in_cells, nbr_inds)
		# Reshape to (26*k, ndim)