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85608555fe
* add ROMol::atomBonds() and ROMol::atomNeighbors() methods * remove some warnings * start using the new code * add default for those template params * some more applications * get the SWIG builds working * get rid of extraneous ref * remove extraneous comments
60 lines
1.5 KiB
C++
60 lines
1.5 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 "catch.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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}
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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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} |