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553424d6b6
This reverts commit 040bdb61c7.
During testing of using this as a replacement for portions of
getTheFrags in getMolFrags, several issues came up regarding
how copies should actually work in practice. These are being
corrected in a new pr: https://github.com/rdkit/rdkit/pull/8811
Co-authored-by: Brian Kelley <bkelley@glysade.com>
61 lines
1.8 KiB
C++
61 lines
1.8 KiB
C++
//
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// Copyright (C) 2023 Greg Landrum
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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 <catch2/catch_all.hpp>
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#include <RDGeneral/test.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/Subgraphs/Subgraphs.h>
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#include <GraphMol/Subgraphs/SubgraphUtils.h>
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#include <iostream>
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#include <algorithm>
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using namespace RDKit;
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TEST_CASE("shortestPathsOnly") {
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SECTION("basics, findAllPathsOfLengthN") {
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auto m = "CC1CCC1"_smiles;
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REQUIRE(m);
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bool useBonds = true;
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bool useHs = false;
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int rootedAt = -1;
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bool onlyShortestPaths = true;
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auto ps = findAllPathsOfLengthN(*m, 4);
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CHECK(ps.size() == 3);
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ps = findAllPathsOfLengthN(*m, 4, useBonds, useHs, rootedAt,
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onlyShortestPaths);
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CHECK(ps.empty());
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ps = findAllPathsOfLengthN(*m, 3);
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CHECK(ps.size() == 6);
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std::cerr << "---------" << std::endl;
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ps = findAllPathsOfLengthN(*m, 3, useBonds, useHs, rootedAt,
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onlyShortestPaths);
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CHECK(ps.size() == 2);
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}
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SECTION("basics, findAllPathsOfLengthsMtoN") {
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auto m = "CC1CCC1"_smiles;
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REQUIRE(m);
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bool useBonds = true;
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bool useHs = false;
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int rootedAt = -1;
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bool onlyShortestPaths = true;
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auto ps = findAllPathsOfLengthsMtoN(*m, 3, 4);
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CHECK(ps.size() == 2);
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CHECK(ps[3].size() == 6);
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CHECK(ps[4].size() == 3);
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ps = findAllPathsOfLengthsMtoN(*m, 3, 4, useBonds, useHs, rootedAt,
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onlyShortestPaths);
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CHECK(ps.size() == 1);
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CHECK(ps[3].size() == 2);
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}
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} |