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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/MolStandardize/Charge.h>
namespace python = boost::python;
using namespace RDKit;
namespace {
std::vector<MolStandardize::ChargeCorrection> defaultChargeCorrections() {
return MolStandardize::CHARGE_CORRECTIONS;
}
ROMol *reionizeHelper(MolStandardize::Reionizer &self, const ROMol &mol) {
return self.reionize(mol);
}
} // namespace
struct charge_wrapper{
static void wrap() {
python::scope().attr("__doc__") =
"Module containing functions for charge corrections";
std::string docString = "";
python::class_<MolStandardize::ChargeCorrection, boost::noncopyable>(
"ChargeCorrection", python::init<std::string, std::string, int>())
.def_readwrite("Name", &MolStandardize::ChargeCorrection::Name)
.def_readwrite("Smarts", &MolStandardize::ChargeCorrection::Smarts)
.def_readwrite("Charge", &MolStandardize::ChargeCorrection::Charge)
;
python::def("CHARGE_CORRECTIONS", defaultChargeCorrections);
python::class_<MolStandardize::Reionizer, boost::noncopyable>(
"Reionizer", python::init<>() )
.def(python::init<std::string>())
.def(python::init<std::string, std::vector<MolStandardize::ChargeCorrection>>())
.def("reionize", &reionizeHelper,
(python::arg("self"), python::arg("mol")),
"",
python::return_value_policy<python::manage_new_object>())
;
python::class_<MolStandardize::Uncharger, boost::noncopyable>(
"Uncharger", python::init<>() )
.def("uncharge", &MolStandardize::Uncharger::uncharge,
(python::arg("self"), python::arg("mol")),
"",
python::return_value_policy<python::manage_new_object>())
;
}
};
void wrap_charge() { charge_wrapper::wrap(); }
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