diff --git a/datasets/parse_chi.py b/datasets/parse_chi.py index e16a0af..ec06d8c 100644 --- a/datasets/parse_chi.py +++ b/datasets/parse_chi.py @@ -61,7 +61,7 @@ def batch_compute_dihedral_angles(sidechains): def get_coords(prody_pdb): resindices = sorted(set(prody_pdb.ca.getResindices())) - coords = np.zeros((len(resindices), 14, 3)) + coords = np.full((len(resindices), 14, 3), np.nan) for i, resind in enumerate(resindices): sel = prody_pdb.select(f'resindex {resind}') resname = sel.getResnames()[0]