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80 lines
2.9 KiB
C++
80 lines
2.9 KiB
C++
// $Id$
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//
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// Copyright (C) 2004-2006 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#define NO_IMPORT_ARRAY
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#include <boost/python.hpp>
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#include <GraphMol/RDKitBase.h>
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#include <RDGeneral/types.h>
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#include<RDGeneral/Invariant.h>
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#include <RDBoost/PySequenceHolder.h>
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#include <ChemicalFeatures/FreeChemicalFeature.h>
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namespace ChemicalFeatures {
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// support pickling:
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struct chemfeat_pickle_suite : python::pickle_suite
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{
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static python::tuple
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getinitargs(const FreeChemicalFeature& self)
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{
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std::string res=self.toString();
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python::object retval = python::object(python::handle<>(PyBytes_FromStringAndSize(res.c_str(),res.length())));
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return python::make_tuple(retval);
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};
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};
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std::string featClassDoc="Class to represent a free chemical features.\n\
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These chemical features are not associated with a molecule, though they can be matched \n\
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to molecular featufres\n";
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struct freefeat_wrapper {
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static void wrap() {
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python::class_<FreeChemicalFeature>("FreeChemicalFeature", featClassDoc.c_str(),
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python::init<const std::string &>())
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.def(python::init<>("Default Constructor"))
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.def(python::init<std::string, std::string, const RDGeom::Point3D &,int>
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((python::arg("family"),
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python::arg("type"),
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python::arg("loc"),
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python::arg("id")=-1),
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"Constructor with family, type and location specified"))
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.def(python::init<std::string, const RDGeom::Point3D &>
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(python::args("family", "loc"),
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"constructor with family and location specified, empty type and id"))
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.def("SetId", &FreeChemicalFeature::setId,
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"Set the id of the feature")
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.def("SetFamily", &FreeChemicalFeature::setFamily,
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"Set the family of the feature")
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.def("SetType", &FreeChemicalFeature::setType,
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"Set the sepcific type for the feature")
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.def("GetId", &FreeChemicalFeature::getId,
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"Get the id of the feature")
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.def("GetFamily", &FreeChemicalFeature::getFamily,
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"Get the family of the feature",
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python::return_value_policy<python::copy_const_reference>())
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.def("GetType", &FreeChemicalFeature::getType,
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"Get the sepcific type for the feature",
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python::return_value_policy<python::copy_const_reference>())
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.def("SetPos", &FreeChemicalFeature::setPos,
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"Set the feature position")
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.def("GetPos", &FreeChemicalFeature::getPos,
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"Get the position of the feature")
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.def_pickle(chemfeat_pickle_suite())
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;
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};
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};
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}
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void wrap_freefeat() {
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ChemicalFeatures::freefeat_wrapper::wrap();
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}
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