diff --git a/src/xchemalign/utils.py b/src/xchemalign/utils.py index d702d06..959714a 100644 --- a/src/xchemalign/utils.py +++ b/src/xchemalign/utils.py @@ -440,7 +440,20 @@ def gen_mols_from_cif(cif_file): except: print('atoms') print(atoms) - + print('comp ids') + print(comp_ids) + print('atom symbols') + print(atom_symbols) + print('atom ids') + print(atom_ids) + print('x') + print(x) + print('y') + print(y) + print('z') + print(z) + print('charges') + print(charges) raise Exception Chem.SanitizeMol(mol)