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45 lines
1.7 KiB
C++
45 lines
1.7 KiB
C++
// $Id$
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//
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// Copyright (C) 2003-2006 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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#include <RDBoost/python.h>
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#include <string>
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#include <DataStructs/BitVects.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/FragCatalog/FragCatalogEntry.h>
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#include <GraphMol/FragCatalog/FragCatGenerator.h>
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#include <GraphMol/FragCatalog/FragCatParams.h>
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#include <Catalogs/Catalog.h>
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#include <Catalogs/CatalogParams.h>
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namespace python = boost::python;
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namespace RDKit {
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struct fragparams_wrapper {
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static void wrap() {
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// this exposed to be read only
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// i.e. one constructed there can be no changes done to the parameter object
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python::class_<FragCatParams>("FragCatParams",
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python::init<int, int, std::string>())
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.def(python::init<int, int, std::string, double>())
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.def("GetTypeString", &FragCatParams::getTypeStr)
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.def("GetUpperFragLength", &FragCatParams::getUpperFragLength)
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.def("GetLowerFragLength", &FragCatParams::getLowerFragLength)
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.def("GetTolerance", &FragCatParams::getTolerance)
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.def("GetNumFuncGroups", &FragCatParams::getNumFuncGroups)
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.def("GetFuncGroup", (const ROMol* (FragCatParams::*)(int) const) &
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FragCatParams::getFuncGroup,
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python::return_value_policy<python::reference_existing_object>())
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.def("Serialize", &FragCatParams::Serialize);
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};
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};
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}
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void wrap_fragparams() { RDKit::fragparams_wrapper::wrap(); }
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