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* run clang-format-18 across Code/*.cpp and Code/*.h * run clang-format-18 across External
78 lines
1.9 KiB
C++
78 lines
1.9 KiB
C++
//
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// Copyright (C) 2023 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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#ifdef RDK_BUILD_THREADSAFE_SSS
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#include <future>
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#include <thread>
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#endif
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/MolPickler.h>
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#include <GraphMol/QueryAtom.h>
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#include <GraphMol/QueryBond.h>
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#include <GraphMol/Chirality.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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#include <GraphMol/SmilesParse/SmartsWrite.h>
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using namespace RDKit::v2;
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TEST_CASE("v2 basics") {
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{
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auto mol = SmilesParse::MolFromSmiles("CCO[H]");
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REQUIRE(mol);
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CHECK(mol->getNumAtoms() == 3);
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}
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{
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SmilesParse::SmilesParserParams ps;
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ps.removeHs = false;
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auto mol = SmilesParse::MolFromSmiles("CCO[H]", ps);
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REQUIRE(mol);
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CHECK(mol->getNumAtoms() == 4);
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}
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{
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auto mol = SmilesParse::MolFromSmarts("[H]CC[R]");
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REQUIRE(mol);
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CHECK(mol->getNumAtoms() == 4);
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}
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{
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SmilesParse::SmartsParserParams ps;
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ps.mergeHs = true;
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auto mol = SmilesParse::MolFromSmarts("[H]CC[R]", ps);
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REQUIRE(mol);
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CHECK(mol->getNumAtoms() == 3);
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}
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{
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auto atm = SmilesParse::AtomFromSmiles("C");
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REQUIRE(atm);
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}
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{
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auto bnd = SmilesParse::BondFromSmiles("-");
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REQUIRE(bnd);
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}
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{
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auto atm = SmilesParse::AtomFromSmarts("[R]");
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REQUIRE(atm);
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}
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{
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auto bnd = SmilesParse::BondFromSmarts("@");
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REQUIRE(bnd);
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}
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}
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TEST_CASE("handling of aromatic Al in SMILES") {
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SECTION("basics") {
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auto mol = SmilesParse::MolFromSmiles("[Al+]1cccccccccc1");
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REQUIRE(mol);
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auto smi = RDKit::MolToSmiles(*mol);
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CHECK(smi.find("Al") != std::string::npos);
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}
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}
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