mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
223513a76e
* backup * build works * works * builds on linux * rename the test * add another test to make sure that works
46 lines
1.5 KiB
C++
46 lines
1.5 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/RDKitQueries.h>
|
|
#include <GraphMol/Chirality.h>
|
|
#include <GraphMol/SmilesParse/SmilesParse.h>
|
|
#include <GraphMol/SmilesParse/SmilesWrite.h>
|
|
#include <GraphMol/SmilesParse/SmartsWrite.h>
|
|
|
|
using namespace RDKit;
|
|
|
|
TEST_CASE("SMILES Parsing works", "[molops]") {
|
|
std::unique_ptr<RWMol> mol(SmilesToMol("C1CC1"));
|
|
REQUIRE(mol);
|
|
REQUIRE(mol->getNumAtoms() == 3);
|
|
}
|
|
|
|
TEST_CASE("Sanitization tests", "[molops]") {
|
|
std::unique_ptr<RWMol> mol(SmilesToMol("C1=CC=CC=C1Cc2ccccc2", false, false));
|
|
REQUIRE(mol);
|
|
REQUIRE(mol->getNumAtoms() == 13);
|
|
|
|
SECTION("properties") {
|
|
mol->updatePropertyCache();
|
|
CHECK(mol->getAtomWithIdx(0)->getTotalNumHs() == 1);
|
|
CHECK(!mol->getAtomWithIdx(0)->getIsAromatic());
|
|
CHECK(mol->getAtomWithIdx(7)->getIsAromatic());
|
|
SECTION("aromaticity") {
|
|
unsigned int opThatFailed;
|
|
MolOps::sanitizeMol(*mol, opThatFailed, MolOps::SANITIZE_SETAROMATICITY);
|
|
// mol->debugMol(std::cerr);
|
|
CHECK(mol->getAtomWithIdx(7)->getIsAromatic());
|
|
// blocked by #1730
|
|
// CHECK(mol->getAtomWithIdx(0)->getIsAromatic());
|
|
}
|
|
SECTION("kekulize") {
|
|
unsigned int opThatFailed;
|
|
MolOps::sanitizeMol(*mol, opThatFailed, MolOps::SANITIZE_KEKULIZE);
|
|
CHECK(!mol->getAtomWithIdx(0)->getIsAromatic());
|
|
CHECK(!mol->getAtomWithIdx(7)->getIsAromatic());
|
|
}
|
|
}
|
|
}
|