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https://github.com/rdkit/rdkit.git
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d41752d558
* run clang-tidy with readability-braces-around-statements clang-format the results clean up all the parts that clang-tidy-8 broke * fix problem on windows
82 lines
2.0 KiB
C++
82 lines
2.0 KiB
C++
//
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// Copyright (C) 2018 Novartis Institutes Of BioMedical Research
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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 <RDGeneral/test.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/MonomerInfo.h>
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#include <GraphMol/RDKitQueries.h>
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#include <RDGeneral/types.h>
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#include <RDGeneral/RDLog.h>
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#include <GraphMol/FileParsers/FileParsers.h>
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#include <GraphMol/FileParsers/MolWriters.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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#include <sstream>
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#include <iostream>
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using namespace std;
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using namespace RDKit;
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// memory tests for valgrind
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void testRemoveAtomBond(RWMol &m, int atomidx, int bondidx) {
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const Bond *b = m.getBondWithIdx(bondidx);
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if (bondidx >= 0) {
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m.removeBond(b->getBeginAtomIdx(), b->getEndAtomIdx());
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}
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if (atomidx >= 0) {
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m.removeAtom(atomidx);
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}
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}
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void testRemovals(RWMol m) {
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for (unsigned int i = 0; i < m.getNumAtoms() / 2; i++) {
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int atomidx = (i % 2 == 0) ? m.getNumAtoms() - 1 : 0;
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int bondidx = (i % 2 == 0) ? m.getNumBonds() - 1 : 0;
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testRemoveAtomBond(m, atomidx, bondidx);
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}
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}
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void test1() {
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std::string smi = "CCC";
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for (int i = 4; i < 20; ++i) {
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smi += "C";
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RWMol *m = SmilesToMol(smi.c_str());
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testRemovals(*m);
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delete m;
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}
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}
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void test2() {
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std::string smi = "CCC";
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auto m = std::unique_ptr<ROMol>(SmilesToMol(smi));
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for (const auto at : m->atoms()) {
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TEST_ASSERT(at->getAtomicNum() == 6);
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}
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for (const auto bnd : m->bonds()) {
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TEST_ASSERT(bnd->getBondType() == Bond::SINGLE);
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}
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}
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void testCopyConstructor() {
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RDKit::RWMol mol1;
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RDKit::RWMol mol2(mol1);
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RDKit::RWMol mol3;
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mol3 = mol2;
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}
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// -------------------------------------------------------------------
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int main() {
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RDLog::InitLogs();
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// boost::logging::enable_logs("rdApp.info");
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test1();
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testCopyConstructor();
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return 0;
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}
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