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//
// Copyright (C) 2018 Susan H. Leung
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDBoost/Wrap.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/SmilesParse/SmartsWrite.h>
#include <GraphMol/MolStandardize/Metal.h>
namespace python = boost::python;
namespace {
RDKit::ROMol *disconnect(RDKit::MolStandardize::MetalDisconnector &self,
RDKit::ROMol &mol) {
RDKit::ROMol *nm = self.disconnect(mol);
return nm;
}
std::string getMetalNofHelper(RDKit::MolStandardize::MetalDisconnector &self) {
return RDKit::MolToSmarts(*(self.getMetalNof()));
}
std::string getMetalNonHelper(RDKit::MolStandardize::MetalDisconnector &self) {
return RDKit::MolToSmarts(*(self.getMetalNon()));
}
void setMetalNonHelper(RDKit::MolStandardize::MetalDisconnector &self,
const RDKit::ROMol &mol) {
self.setMetalNon(mol);
}
void setMetalNofHelper(RDKit::MolStandardize::MetalDisconnector &self,
const RDKit::ROMol &mol) {
self.setMetalNof(mol);
}
} // namespace
struct metal_wrapper {
static void wrap() {
python::scope().attr("__doc__") =
"Module containing functions for molecular standardization";
std::string docString = "";
python::class_<RDKit::MolStandardize::MetalDisconnector,
boost::noncopyable>(
"MetalDisconnector",
"a class to disconnect metals that are defined as covalently bonded to "
"non-metals",
python::init<>())
.add_property("MetalNof", &getMetalNofHelper,
"Mol containing the metals to disconnect if attached to "
"Nitrogen, Oxygen or Fluorine")
.add_property(
"MetalNon", &getMetalNonHelper,
"Mol containing the metals to disconnect other inorganic elements")
.def("SetMetalNon", &setMetalNonHelper,
(python::arg("self"), python::arg("mol")), "")
.def("SetMetalNof", &setMetalNofHelper,
(python::arg("self"), python::arg("mol")), "")
.def("Disconnect", &disconnect,
(python::arg("self"), python::arg("mol")), docString.c_str(),
python::return_value_policy<python::manage_new_object>());
}
};
void wrap_metal() { metal_wrapper::wrap(); }
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