FIX: removed abs from convert_atom_to_voxel and added a warning if coords are... (09338e30) · Commits · 钟慕尧 / deepchem

deepchem/feat/rdkit_grid_featurizer.py

+8 −3

Original line number	Diff line number	Diff line
		@@ -595,10 +595,15 @@ def convert_atom_to_voxel(molecule_xyz, atom_index, box_width, voxel_width):
		"""
		Converts an atom to an i,j,k grid index.
		"""
		coordinates = molecule_xyz[atom_index, :]
		from warnings import warn

		indices = np.floor(
		np.abs(molecule_xyz[atom_index, :] + np.array(
		[box_width, box_width, box_width]) / 2.0) / voxel_width).astype(int)
		(molecule_xyz[atom_index, :] + np.array([box_width, box_width, box_width]
		) / 2.0) / voxel_width).astype(int)
		if ((indices < 0) \| (indices >= box_width / voxel_width)).any():
		warn(
		'Coordinates are outside of the box (atom id = %s, coords xyz = %s, coords in box = %s'
		% (atom_index, molecule_xyz[atom_index], indices))
		return ([indices])