diff --git a/modules/io/doc/mmcif.rst b/modules/io/doc/mmcif.rst index 6fd6997721b30d45909c353be39c9cbde1aa5274..53880c2dddcbf3428b394345048af31ed3c81731 100644 --- a/modules/io/doc/mmcif.rst +++ b/modules/io/doc/mmcif.rst @@ -89,8 +89,23 @@ Notes: * ``atom_site.auth_asym_id``: ``residue.GetStringProp("pdb_auth_chain_name")`` * ``atom_site.auth_seq_id``: ``residue.GetStringProp("pdb_auth_resnum")`` * ``atom_site.pdbx_PDB_ins_code``: ``residue.GetStringProp("pdb_auth_ins_code")`` + + The last two items might be missing (not empty) if the ``atom_site.auth_seq_id`` + or ``atom_site.pdbx_PDB_ins_code`` are not present in the mmCIF file. * Missing values in the aforementioned data items will be denoted as ``.`` or ``?``. +* Author residue numbers (``atom_site.auth_seq_id``) and insertion codes + (``atom_site.pdbx_PDB_ins_code``) are optional according to the mmCIF + dictionary. The data items (whole columns) can be omitted in structures where + the "new" residue numbers (``atom_site.label_seq_id``) are defined (to valid + values). This is usually the case for polymer chains. However non-polymer and + water chains do not have valid "new" residue numbers. In structures + containing such missing data, OST requires the presence of both "old" residue + numbers and insertion codes in order to identify and build residues properly. + It is a known limitation of the mmCIF format to allow ambiguous identifiers + for waters (and ligands to some extent) and so we have to require these + additional identifiers. + Info Classes ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^