diff --git a/modules/mol/alg/pymod/export_molck.cc b/modules/mol/alg/pymod/export_molck.cc index 3549e55a8a0d5918fc4c0d65d3ddaac6b71a569a..e5e27dac593ebaf321c1b2fd5558ff53f209f543 100644 --- a/modules/mol/alg/pymod/export_molck.cc +++ b/modules/mol/alg/pymod/export_molck.cc @@ -117,8 +117,21 @@ void export_Molck() .def_readwrite("rm_zero_occ_atoms", &MolckSettings::rm_zero_occ_atoms) .def_readwrite("colored", &MolckSettings::colored) .def_readwrite("map_nonstd_res", &MolckSettings::map_nonstd_res) - .def_readwrite("assign_elem", &MolckSettings::assign_elem) - ; + .def_readwrite("assign_elem", &MolckSettings::assign_elem); + + def("MapNonStandardResidues", &MapNonStandardResidues, (arg("ent"), + arg("lib"))); + + def("RemoveAtoms", &RemoveAtoms, (arg("ent"), + arg("lib"), + arg("rm_unk_atoms")=false, + arg("rm_non_std")=false, + arg("rm_hyd_atoms")=true, + arg("rm_oxt_atoms")=false, + arg("rm_zero_occ_atoms")=false, + arg("colored")=false)); + + def("CleanUpElementColumn", &CleanUpElementColumn, (arg("ent"), arg("lib"))); def("Molck", &Molck, (arg("ent"), arg("lib"), arg("settings"))); -} \ No newline at end of file +}