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2957ab4576
* switch to catch2 v3 Fixes #6894 * fix a couple of problems noticed in the CI builds * more warning cleanup * changes in response to review
90 lines
2.4 KiB
C++
90 lines
2.4 KiB
C++
//
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// Copyright (C) 2021 Greg Landrum and other RDKit contributors
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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 <GraphMol/RDKitBase.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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#include <algorithm>
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using namespace RDKit;
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TEST_CASE("mol.atoms()") {
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const auto m = "CC(C)CO"_smiles;
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REQUIRE(m);
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unsigned int ccount = 0;
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for (const auto atom : m->atoms()) {
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if (atom->getAtomicNum() == 6) {
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++ccount;
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}
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}
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CHECK(ccount == 4);
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auto atoms = m->atoms();
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auto hasCarbon = std::any_of(atoms.begin(), atoms.end(), [](const auto atom) {
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return atom->getAtomicNum() == 6;
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});
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CHECK(hasCarbon);
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ccount = std::count_if(atoms.begin(), atoms.end(), [](const auto atom) {
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return atom->getAtomicNum() == 6;
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});
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CHECK(ccount == 4);
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}
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TEST_CASE("mol.bonds()") {
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const auto m = "OC(=O)C(=O)O"_smiles;
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REQUIRE(m);
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unsigned int doubleBondCount = 0;
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for (const auto bond : m->bonds()) {
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if (bond->getBondType() == Bond::DOUBLE) {
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++doubleBondCount;
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}
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}
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CHECK(doubleBondCount == 2);
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auto bonds = m->bonds();
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auto hasDoubleBond = std::any_of(
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bonds.begin(), bonds.end(),
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[](const auto bond) { return bond->getBondType() == Bond::DOUBLE; });
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CHECK(hasDoubleBond);
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doubleBondCount = std::count_if(
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bonds.begin(), bonds.end(),
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[](const auto bond) { return bond->getBondType() == Bond::DOUBLE; });
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CHECK(doubleBondCount == 2);
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}
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TEST_CASE("mol.atomNeighbors()") {
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const auto m = "CC(C)CO"_smiles;
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REQUIRE(m);
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unsigned int count = 0;
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for (const auto atom : m->atomNeighbors(m->getAtomWithIdx(1))) {
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count += atom->getDegree();
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}
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CHECK(count == 4);
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for (auto atom : m->atomNeighbors(m->getAtomWithIdx(1))) {
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atom->setAtomicNum(7);
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}
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MolOps::sanitizeMol(*m);
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CHECK(MolToSmiles(*m) == "NC(N)NO");
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}
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TEST_CASE("mol.atomBonds()") {
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const auto m = "CC(=C)CO"_smiles;
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REQUIRE(m);
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double count = 0;
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for (const auto bond : m->atomBonds(m->getAtomWithIdx(1))) {
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count += bond->getBondTypeAsDouble();
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}
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CHECK(count == 4);
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for (auto bond : m->atomBonds(m->getAtomWithIdx(1))) {
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bond->setBondType(Bond::BondType::SINGLE);
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}
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MolOps::sanitizeMol(*m);
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CHECK(MolToSmiles(*m) == "CC(C)CO");
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} |