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// $Id$
//
// 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 <RDBoost/python.h>
#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 : rdkit_pickle_suite {
static python::tuple getinitargs(const FreeChemicalFeature &self) {
std::string res = self.toString();
python::object retval = python::object(
python::handle<>(PyBytes_FromStringAndSize(res.c_str(), res.length())));
return python::make_tuple(retval);
};
};
std::string featClassDoc =
"Class to represent free chemical features.\n\
These chemical features are not associated with a molecule, though they can be matched \n\
to molecular features\n";
struct freefeat_wrapper {
static void wrap() {
python::class_<FreeChemicalFeature>(
"FreeChemicalFeature", featClassDoc.c_str(),
python::init<const std::string &>(python::args("self", "pickle")))
.def(python::init<>(python::args("self"), "Default Constructor"))
.def(python::init<std::string, std::string, const RDGeom::Point3D &,
int>(
(python::arg("self"), python::arg("family"), python::arg("type"),
python::arg("loc"), python::arg("id") = -1),
"Constructor with family, type and location specified"))
.def(python::init<std::string, const RDGeom::Point3D &>(
python::args("self", "family", "loc"),
"constructor with family and location specified, empty type and "
"id"))
.def("SetId", &FreeChemicalFeature::setId, python::args("self", "id"),
"Set the id of the feature")
.def("SetFamily", &FreeChemicalFeature::setFamily,
python::args("self", "family"), "Set the family of the feature")
.def("SetType", &FreeChemicalFeature::setType,
python::args("self", "type"),
"Set the sepcific type for the feature")
.def("GetId", &FreeChemicalFeature::getId, python::args("self"),
"Get the id of the feature")
.def("GetFamily", &FreeChemicalFeature::getFamily,
"Get the family of the feature",
python::return_value_policy<python::copy_const_reference>(),
python::args("self"))
.def("GetType", &FreeChemicalFeature::getType,
"Get the sepcific type for the feature",
python::return_value_policy<python::copy_const_reference>(),
python::args("self"))
.def("SetPos", &FreeChemicalFeature::setPos,
python::args("self", "loc"), "Set the feature position")
.def("GetPos", &FreeChemicalFeature::getPos, python::args("self"),
"Get the position of the feature")
.def_pickle(chemfeat_pickle_suite());
};
};
} // namespace ChemicalFeatures
void wrap_freefeat() { ChemicalFeatures::freefeat_wrapper::wrap(); }
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