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// $Id: FreeChemicalFeature.cpp 1528 2010-09-26 17:04:37Z glandrum $
//
// Copyright (C) 2004-2006 Rational Discovery LLC
//
// @@ 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.
//
#define NO_IMPORT_ARRAY
#include <boost/python.hpp>
#include <GraphMol/RDKitBase.h>
#include <RDGeneral/types.h>
#include<RDGeneral/Invariant.h>
#include <RDBoost/PySequenceHolder.h>
#include <ChemicalFeatures/FreeChemicalFeature.h>
namespace ChemicalFeatures {
// support pickling:
struct chemfeat_pickle_suite : python::pickle_suite
{
static python::tuple
getinitargs(const FreeChemicalFeature& self)
{
return python::make_tuple(self.toString());
};
};
std::string featClassDoc="Class to represent a free chemical features.\n\
These chemical features are not associated with a molecule, though they can be matched \n\
to molecular featufres\n";
struct freefeat_wrapper {
static void wrap() {
python::class_<FreeChemicalFeature>("FreeChemicalFeature", featClassDoc.c_str(),
python::init<const std::string &>())
.def(python::init<>("Default Constructor"))
.def(python::init<std::string, std::string, const RDGeom::Point3D &>
(python::args("family", "type", "loc"),
"Constructor with family, type and location specified"))
.def(python::init<std::string, const RDGeom::Point3D &>
(python::args("family", "loc"),
"constructor with family and location specified, empty type"))
.def("SetFamily", &FreeChemicalFeature::setFamily,
"Set the family of the feature")
.def("SetType", &FreeChemicalFeature::setType,
"Set the sepcific type for the feature")
.def("GetFamily", &FreeChemicalFeature::getFamily,
"Get the family of the feature",
python::return_value_policy<python::copy_const_reference>())
.def("GetType", &FreeChemicalFeature::getType,
"Get the sepcific type for the feature",
python::return_value_policy<python::copy_const_reference>())
.def("SetPos", &FreeChemicalFeature::setPos,
"Set the feature position")
.def("GetPos", &FreeChemicalFeature::getPos,
"Get the position of the feature")
.def_pickle(chemfeat_pickle_suite())
;
};
};
}
void wrap_freefeat() {
ChemicalFeatures::freefeat_wrapper::wrap();
}
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