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//
// Copyright (C) 2021 Greg Landrum and other RDKit contributors
//
// @@ 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 <catch2/catch_all.hpp>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <algorithm>
using namespace RDKit;
TEST_CASE("mol.atoms()") {
const auto m = "CC(C)CO"_smiles;
REQUIRE(m);
unsigned int ccount = 0;
for (const auto atom : m->atoms()) {
if (atom->getAtomicNum() == 6) {
++ccount;
}
}
CHECK(ccount == 4);
auto atoms = m->atoms();
auto hasCarbon = std::any_of(atoms.begin(), atoms.end(), [](const auto atom) {
return atom->getAtomicNum() == 6;
});
CHECK(hasCarbon);
ccount = std::count_if(atoms.begin(), atoms.end(), [](const auto atom) {
return atom->getAtomicNum() == 6;
});
CHECK(ccount == 4);
}
TEST_CASE("mol.bonds()") {
const auto m = "OC(=O)C(=O)O"_smiles;
REQUIRE(m);
unsigned int doubleBondCount = 0;
for (const auto bond : m->bonds()) {
if (bond->getBondType() == Bond::DOUBLE) {
++doubleBondCount;
}
}
CHECK(doubleBondCount == 2);
auto bonds = m->bonds();
auto hasDoubleBond = std::any_of(
bonds.begin(), bonds.end(),
[](const auto bond) { return bond->getBondType() == Bond::DOUBLE; });
CHECK(hasDoubleBond);
doubleBondCount = std::count_if(
bonds.begin(), bonds.end(),
[](const auto bond) { return bond->getBondType() == Bond::DOUBLE; });
CHECK(doubleBondCount == 2);
}
TEST_CASE("mol.atomNeighbors()") {
const auto m = "CC(C)CO"_smiles;
REQUIRE(m);
unsigned int count = 0;
for (const auto atom : m->atomNeighbors(m->getAtomWithIdx(1))) {
count += atom->getDegree();
}
CHECK(count == 4);
for (auto atom : m->atomNeighbors(m->getAtomWithIdx(1))) {
atom->setAtomicNum(7);
}
MolOps::sanitizeMol(*m);
CHECK(MolToSmiles(*m) == "NC(N)NO");
}
TEST_CASE("mol.atomBonds()") {
const auto m = "CC(=C)CO"_smiles;
REQUIRE(m);
double count = 0;
for (const auto bond : m->atomBonds(m->getAtomWithIdx(1))) {
count += bond->getBondTypeAsDouble();
}
CHECK(count == 4);
for (auto bond : m->atomBonds(m->getAtomWithIdx(1))) {
bond->setBondType(Bond::BondType::SINGLE);
}
MolOps::sanitizeMol(*m);
CHECK(MolToSmiles(*m) == "CC(C)CO");
}
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