mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
72 lines
2.9 KiB
C++
72 lines
2.9 KiB
C++
// $Id$
|
|
//
|
|
// 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 : python::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 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 &,
|
|
int>(
|
|
(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("family", "loc"),
|
|
"constructor with family and location specified, empty type and "
|
|
"id"))
|
|
.def("SetId", &FreeChemicalFeature::setId, "Set the id of the feature")
|
|
.def("SetFamily", &FreeChemicalFeature::setFamily,
|
|
"Set the family of the feature")
|
|
.def("SetType", &FreeChemicalFeature::setType,
|
|
"Set the sepcific type for the feature")
|
|
.def("GetId", &FreeChemicalFeature::getId, "Get the id of 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(); }
|