diff --git a/modules/io/src/mol/mmcif_reader.cc b/modules/io/src/mol/mmcif_reader.cc index cf4221f3b4ea2df2059ef1fa414cfb8588ab15b9..b97087878877263bfcd075ff8bd075b2ea8acd69 100644 --- a/modules/io/src/mol/mmcif_reader.cc +++ b/modules/io/src/mol/mmcif_reader.cc @@ -1080,6 +1080,15 @@ void MMCifParser::OnEndData() if (edm_it->second.seqres.length() > 0) { seqres_.AddSequence(seq::CreateSequence(css->first.GetName(), edm_it->second.seqres)); + } else if (edm_it->second.type!=mol::CHAINTYPE_WATER) { + // mark everything that doesn't have SEQRES as ligand and isn't of type + // water as ligand + mol::ChainHandle chain=css->first; + mol::ResidueHandleList residues=chain.GetResidueList(); + for (mol::ResidueHandleList::iterator + i=residues.begin(), e=residues.end(); i!=e; ++i) { + (*i).SetIsLigand(true); + } } } else { LOG_WARNING("No entity description found for atom_site.label_entity_id '"