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mem fixes (#8276)

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This commit is contained in:
Ricardo Rodriguez
2025-02-19 23:59:30 -05:00
committed by greg landrum
parent 9bf4c44de5
commit f554b49235
3 changed files with 23 additions and 30 deletions
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19
Code/GraphMol/DistGeomHelpers/Embedder.cpp
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@@ -837,16 +837,19 @@ bool embedPoints(RDGeom::PointPtrVect *positions, detail::EmbedArgs eargs,
embedParams.basinThresh = 1e8;
}
std::unique_ptr<RDKit::rng_type> generator;
std::unique_ptr<RDKit::uniform_double> distrib;
std::unique_ptr<RDKit::double_source_type> rngMgr;
RDKit::double_source_type *rng = nullptr;
RDKit::rng_type *generator = nullptr;
RDKit::uniform_double *distrib = nullptr;
CHECK_INVARIANT(seed >= -1,
"random seed must either be positive, zero, or negative one");
if (seed > -1) {
generator = new RDKit::rng_type(42u);
generator.reset(new RDKit::rng_type(42u));
generator->seed(seed);
distrib = new RDKit::uniform_double(0.0, 1.0);
rng = new RDKit::double_source_type(*generator, *distrib);
distrib.reset(new RDKit::uniform_double(0.0, 1.0));
rngMgr.reset(new RDKit::double_source_type(*generator, *distrib));
rng = rngMgr.get();
} else {
rng = &RDKit::getDoubleRandomSource();
}
@@ -987,11 +990,7 @@ bool embedPoints(RDGeom::PointPtrVect *positions, detail::EmbedArgs eargs,
}
} // while
if (seed > -1) {
delete rng;
delete generator;
delete distrib;
}
return gotCoords;
}

3
Code/GraphMol/Fingerprints/fpgen_catch_tests.cpp
View File

@@ -464,7 +464,8 @@ TEST_CASE("github #6679: suspicious value for atom pair code calculation") {
{"C[I]", 7918328}, {"C[Te]", 7918456}, {"C[Sb]", 7918584},
{"C[Sn]", 7918200}, {"C[Xe]", 7918200}, {"C[Li]", 7918200},
};
auto fpg = AtomPair::getAtomPairGenerator<std::uint64_t>();
std::unique_ptr<FingerprintGenerator<std::uint64_t>> fpg{
AtomPair::getAtomPairGenerator<std::uint64_t>()};
for (const auto &pr : data) {
auto mol = v2::SmilesParse::MolFromSmiles(pr.first);
REQUIRE(mol);