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Fixes #2144 (#2147)

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* Fixes #2144

* clean up a couple test leaks
clang formatting
This commit is contained in:
Greg Landrum
2018-11-18 16:41:33 +01:00
committed by Brian Kelley
parent 55b4b77540
commit fa27a5e40a
3 changed files with 51 additions and 4 deletions
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22
Code/GraphMol/MolStandardize/testCharge.cpp
View File

@@ -153,8 +153,30 @@ void testChargeParent() {
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
void testGithub2144() {
BOOST_LOG(rdInfoLog) << "-----------------------\n Testing github #2144: "
"Error when calling ChargeParent twice"
<< std::endl;
{
// Test neutralization of ionized acids and bases.
auto m1 = "c1ccccn1"_smiles;
TEST_ASSERT(m1);
std::unique_ptr<RWMol> res1(MolStandardize::chargeParent(*m1));
TEST_ASSERT(res1);
TEST_ASSERT(MolToSmiles(*res1) == MolToSmiles(*m1));
std::unique_ptr<RWMol> res2(MolStandardize::chargeParent(*res1));
TEST_ASSERT(res2);
TEST_ASSERT(MolToSmiles(*res2) == MolToSmiles(*m1));
}
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
int main() {
RDLog::InitLogs();
testReionizer();
testChargeParent();
testGithub2144();
return 0;
}

1
Code/GraphMol/RWMol.h
View File

@@ -46,6 +46,7 @@ class RDKIT_GRAPHMOL_EXPORT RWMol : public ROMol {
: ROMol(other, quickCopy, confId) {
d_partialBonds.clear();
};
RWMol(const RWMol &other) : ROMol(other){};
RWMol &operator=(const RWMol &);
//! insert the atoms and bonds from \c other into this molecule

32
Code/GraphMol/cptest.cpp
View File

@@ -28,9 +28,9 @@ void test1() {
void test2() {
auto *mol = new RWMol();
mol->addAtom(new Atom(6));
mol->addAtom(new Atom(6));
mol->addAtom(new Atom(8));
mol->addAtom(new Atom(6), false, true);
mol->addAtom(new Atom(6), false, true);
mol->addAtom(new Atom(8), false, true);
mol->addBond(0, 1, Bond::SINGLE);
mol->addBond(1, 2, Bond::SINGLE);
mol->setAtomBookmark(mol->getAtomWithIdx(1), 1);
@@ -45,6 +45,8 @@ void test2() {
CHECK_INVARIANT(mol2->getAtomWithBookmark(1)->getIdx() == 1, "");
CHECK_INVARIANT(mol2->hasBondBookmark(2), "");
CHECK_INVARIANT(mol2->getBondWithBookmark(2)->getIdx() == 0, "");
delete mol;
delete mol2;
}
void testQueryCopying() {
@@ -112,13 +114,35 @@ void testConformerCopying() {
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
void testGithub2144() {
BOOST_LOG(rdInfoLog) << "-----------------------\n Testing Github #2144: no "
"RWMol(RWMol) copy constructor"
<< std::endl;
{
auto mol1 = "C1CCCCC1"_smiles;
TEST_ASSERT(mol1);
RWMol mol2(*mol1);
TEST_ASSERT(mol2.getNumBonds() == mol1->getNumBonds())
TEST_ASSERT(mol2.getNumAtoms() == mol1->getNumAtoms())
RWMol mol3(mol2);
TEST_ASSERT(mol2.getNumBonds() == mol3.getNumBonds())
TEST_ASSERT(mol2.getNumAtoms() == mol3.getNumAtoms())
}
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
// -------------------------------------------------------------------
int main() {
#if 0
RDLog::InitLogs();
#if 1
test1();
test2();
#endif
testQueryCopying();
testConformerCopying();
testGithub2144();
return 0;
}