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//
// Copyright (C) 2003-2021 Greg Landrum and other RDKit contributors
//
// @@ 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.
//
#include <RDBoost/python.h>
#include <string>
#include <DataStructs/BitVects.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/FragCatalog/FragCatalogEntry.h>
#include <GraphMol/FragCatalog/FragCatGenerator.h>
#include <GraphMol/FragCatalog/FragCatParams.h>
#include <Catalogs/Catalog.h>
#include <Catalogs/CatalogParams.h>
namespace python = boost::python;
namespace RDKit {
struct fragparams_wrapper {
static void wrap() {
// this exposed to be read only
// i.e. one constructed there can be no changes done to the parameter object
python::class_<FragCatParams>(
"FragCatParams",
python::init<int, int, std::string, double>(
(python::arg("lLen"), python::arg("uLen"),
python::arg("fgroupFilename"), python::arg("tol") = 1e-8)))
.def("GetTypeString", &FragCatParams::getTypeStr)
.def("GetUpperFragLength", &FragCatParams::getUpperFragLength)
.def("GetLowerFragLength", &FragCatParams::getLowerFragLength)
.def("GetTolerance", &FragCatParams::getTolerance)
.def("GetNumFuncGroups", &FragCatParams::getNumFuncGroups)
.def("GetFuncGroup",
(const ROMol* (FragCatParams::*)(int) const) &
FragCatParams::getFuncGroup,
python::return_value_policy<python::reference_existing_object>())
.def("Serialize", &FragCatParams::Serialize);
};
};
} // namespace RDKit
void wrap_fragparams() { RDKit::fragparams_wrapper::wrap(); }
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