diff --git a/modules/mol/base/pymod/export_residue.cc b/modules/mol/base/pymod/export_residue.cc index 272c96d5c9352303759211e78441a9dc1f49d4c1..a006f26912f394db04f48096f5fdbbca6374e2b8 100644 --- a/modules/mol/base/pymod/export_residue.cc +++ b/modules/mol/base/pymod/export_residue.cc @@ -73,7 +73,7 @@ void export_Residue() ; implicitly_convertible<char, ChemClass>(); - class_<ChemType>("ChemType", init<char>(args("chem_type"))) + object ct_class = class_<ChemType>("ChemType", init<char>(args("chem_type"))) .def(self!=self) .def(self==self) .def(self_ns::str(self)) @@ -85,8 +85,19 @@ void export_Residue() .def("IsDrug", &ChemType::IsDrug) .def("IsNonCanonical", &ChemType::IsNonCanonical) .def("IsKnown", &ChemType::IsKnown) + .def("IsWater", &ChemType::IsWater) ; implicitly_convertible<char, ChemType>(); + ct_class.attr("IONS")=char(ChemType::IONS); + ct_class.attr("NONCANONICALMOLS")=char(ChemType::NONCANONICALMOLS); + ct_class.attr("SACCHARIDES")=char(ChemType::SACCHARIDES); + ct_class.attr("NUCLEOTIDES")=char(ChemType::NUCLEOTIDES); + ct_class.attr("AMINOACIDS")=char(ChemType::AMINOACIDS); + ct_class.attr("COENZYMES")=char(ChemType::COENZYMES); + ct_class.attr("WATERCOORDIONS")=char(ChemType::WATERCOORDIONS); + ct_class.attr("DRUGS")=char(ChemType::DRUGS); + ct_class.attr("WATERS")=char(ChemType::WATERS); + ct_class.attr("UNKNOWN")=char(ChemType::UNKNOWN); class_<ResNum>("ResNum", init<int>(args("num"))) .def(init<int,char>(args("num", "ins_code")))