mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
223513a76e
* backup * build works * works * builds on linux * rename the test * add another test to make sure that works
49 lines
1.7 KiB
C++
49 lines
1.7 KiB
C++
#define CATCH_CONFIG_MAIN // This tells Catch to provide a main() - only do
|
|
// this in one cpp file
|
|
#include "catch.hpp"
|
|
|
|
#include <GraphMol/RDKitBase.h>
|
|
#include <GraphMol/SmilesParse/SmilesParse.h>
|
|
#include <GraphMol/SmilesParse/SmilesWrite.h>
|
|
|
|
using namespace RDKit;
|
|
|
|
TEST_CASE("Github #1972", "[SMILES,bug]") {
|
|
SECTION("basics") {
|
|
std::vector<std::vector<std::string>> smiles = {
|
|
{"[C@@]1(Cl)(F)(I).Br1", "[C@@](Br)(Cl)(F)(I)"},
|
|
{"[C@@](Cl)(F)(I)1.Br1", "[C@@](Cl)(F)(I)Br"},
|
|
{"[C@@](Cl)1(F)(I).Br1", "[C@@](Cl)(Br)(F)(I)"},
|
|
{"[C@@](Cl)(F)1(I).Br1", "[C@@](Cl)(F)(Br)(I)"}};
|
|
for (const auto &pr : smiles) {
|
|
std::unique_ptr<ROMol> m1(SmilesToMol(pr[0]));
|
|
std::unique_ptr<ROMol> m2(SmilesToMol(pr[1]));
|
|
REQUIRE(m1);
|
|
REQUIRE(m2);
|
|
auto csmi1 = MolToSmiles(*m1);
|
|
auto csmi2 = MolToSmiles(*m2);
|
|
CHECK(csmi1 == csmi2);
|
|
}
|
|
}
|
|
SECTION("further examples") {
|
|
std::vector<std::vector<std::string>> smiles = {
|
|
{"[C@@]1(Cl)2(I).Br1.F2", "[C@@](Br)(Cl)(F)(I)"},
|
|
{"[C@@](Cl)2(I)1.Br1.F2", "[C@@](Cl)(F)(I)Br"},
|
|
{"[C@@]12(Cl)(I).Br1.F2", "[C@@](Br)(F)(Cl)(I)"},
|
|
{"[C@@]21(Cl)(I).Br1.F2", "[C@@](F)(Br)(Cl)(I)"},
|
|
{"[C@@](Cl)12(I).Br1.F2", "[C@@](Cl)(Br)(F)(I)"},
|
|
{"[C@@](Cl)21(I).Br1.F2", "[C@@](Cl)(F)(Br)(I)"},
|
|
{"[C@@](Cl)(I)21.Br1.F2", "[C@@](Cl)(I)(F)(Br)"},
|
|
{"[C@@](Cl)(I)12.Br1.F2", "[C@@](Cl)(I)(Br)(F)"}};
|
|
for (const auto &pr : smiles) {
|
|
std::unique_ptr<ROMol> m1(SmilesToMol(pr[0]));
|
|
std::unique_ptr<ROMol> m2(SmilesToMol(pr[1]));
|
|
REQUIRE(m1);
|
|
REQUIRE(m2);
|
|
auto csmi1 = MolToSmiles(*m1);
|
|
auto csmi2 = MolToSmiles(*m2);
|
|
CHECK(csmi1 == csmi2);
|
|
}
|
|
}
|
|
}
|