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da6cd73168
* run clang-format-18 across Code/*.cpp and Code/*.h * run clang-format-18 across External
51 lines
2.0 KiB
C++
51 lines
2.0 KiB
C++
//
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// Copyright (C) 2003-2021 Greg Landrum and other RDKit contributors
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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>(
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"FragCatParams",
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python::init<int, int, std::string, double>(
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(python::arg("self"), python::arg("lLen"), python::arg("uLen"),
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python::arg("fgroupFilename"), python::arg("tol") = 1e-8)))
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.def("GetTypeString", &FragCatParams::getTypeStr, python::args("self"))
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.def("GetUpperFragLength", &FragCatParams::getUpperFragLength,
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python::args("self"))
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.def("GetLowerFragLength", &FragCatParams::getLowerFragLength,
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python::args("self"))
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.def("GetTolerance", &FragCatParams::getTolerance, python::args("self"))
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.def("GetNumFuncGroups", &FragCatParams::getNumFuncGroups,
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python::args("self"))
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.def("GetFuncGroup",
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(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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python::args("self", "fid"))
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.def("Serialize", &FragCatParams::Serialize, python::args("self"));
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};
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};
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} // namespace RDKit
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void wrap_fragparams() { RDKit::fragparams_wrapper::wrap(); }
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