mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-05 22:04:27 +08:00
cb6caa161b
* get findAllPaths versions working * add that to the python wrapper * add overlooked test file * update test * change in response to review
61 lines
1.7 KiB
C++
61 lines
1.7 KiB
C++
//
|
|
// Copyright (C) 2023 Greg Landrum
|
|
//
|
|
// @@ 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 "catch.hpp"
|
|
#include <RDGeneral/test.h>
|
|
#include <GraphMol/RDKitBase.h>
|
|
#include <GraphMol/SmilesParse/SmilesParse.h>
|
|
#include <GraphMol/Subgraphs/Subgraphs.h>
|
|
#include <GraphMol/Subgraphs/SubgraphUtils.h>
|
|
|
|
#include <iostream>
|
|
#include <algorithm>
|
|
|
|
using namespace RDKit;
|
|
|
|
TEST_CASE("shortestPathsOnly") {
|
|
SECTION("basics, findAllPathsOfLengthN") {
|
|
auto m = "CC1CCC1"_smiles;
|
|
REQUIRE(m);
|
|
bool useBonds = true;
|
|
bool useHs = false;
|
|
int rootedAt = -1;
|
|
bool onlyShortestPaths = true;
|
|
auto ps = findAllPathsOfLengthN(*m, 4);
|
|
CHECK(ps.size() == 3);
|
|
|
|
ps = findAllPathsOfLengthN(*m, 4, useBonds, useHs, rootedAt,
|
|
onlyShortestPaths);
|
|
CHECK(ps.empty());
|
|
|
|
ps = findAllPathsOfLengthN(*m, 3);
|
|
CHECK(ps.size() == 6);
|
|
std::cerr << "---------" << std::endl;
|
|
ps = findAllPathsOfLengthN(*m, 3, useBonds, useHs, rootedAt,
|
|
onlyShortestPaths);
|
|
CHECK(ps.size() == 2);
|
|
}
|
|
SECTION("basics, findAllPathsOfLengthsMtoN") {
|
|
auto m = "CC1CCC1"_smiles;
|
|
REQUIRE(m);
|
|
bool useBonds = true;
|
|
bool useHs = false;
|
|
int rootedAt = -1;
|
|
bool onlyShortestPaths = true;
|
|
auto ps = findAllPathsOfLengthsMtoN(*m, 3, 4);
|
|
CHECK(ps.size() == 2);
|
|
CHECK(ps[3].size() == 6);
|
|
CHECK(ps[4].size() == 3);
|
|
|
|
ps = findAllPathsOfLengthsMtoN(*m, 3, 4, useBonds, useHs, rootedAt,
|
|
onlyShortestPaths);
|
|
CHECK(ps.size() == 1);
|
|
CHECK(ps[3].size() == 2);
|
|
}
|
|
} |