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Fix some minor issues reported by ubsan and the compiler (#8015)

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* initialize chiralityPossible

* fix build warning

* Fix integer overflow

* fix downcasting MarvinMolBase to MarvinMol

* Fix buildwarning

* increase PairList container to 64 bit

* fix testDict

* Update Code/RDGeneral/testDict.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/CIPLabeler/rules/Pairlist.h

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/CIPLabeler/rules/Pairlist.h

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Fix catch_tests.cpp

---------

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
This commit is contained in:
Ricardo Rodriguez
2024-11-20 03:09:22 -05:00
committed by GitHub
parent d8bc5d61f8
commit db0df54347
7 changed files with 38 additions and 33 deletions
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12
Code/DataStructs/Wrap/SparseIntVect.cpp
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@@ -74,8 +74,8 @@ python::list BulkDice(const T &siv1, python::list sivs, bool returnDistance) {
unsigned int nsivs = python::extract<unsigned int>(sivs.attr("__len__")());
for (unsigned int i = 0; i < nsivs; ++i) {
double simVal;
const T &siv2 = python::extract<T>(sivs[i])();
simVal = DiceSimilarity(siv1, siv2, returnDistance);
const T *siv2 = python::extract<T *>(sivs[i])();
simVal = DiceSimilarity(siv1, *siv2, returnDistance);
res.append(simVal);
}
return res;
@@ -87,8 +87,8 @@ python::list BulkTanimoto(const T &siv1, python::list sivs,
unsigned int nsivs = python::extract<unsigned int>(sivs.attr("__len__")());
for (unsigned int i = 0; i < nsivs; ++i) {
double simVal;
const T &siv2 = python::extract<T>(sivs[i])();
simVal = TanimotoSimilarity(siv1, siv2, returnDistance);
const T *siv2 = python::extract<T *>(sivs[i])();
simVal = TanimotoSimilarity(siv1, *siv2, returnDistance);
res.append(simVal);
}
return res;
@@ -101,8 +101,8 @@ python::list BulkTversky(const T &siv1, python::list sivs, double a, double b,
unsigned int nsivs = python::extract<unsigned int>(sivs.attr("__len__")());
for (unsigned int i = 0; i < nsivs; ++i) {
double simVal;
const T &siv2 = python::extract<T>(sivs[i])();
simVal = TverskySimilarity(siv1, siv2, a, b, returnDistance);
const T *siv2 = python::extract<T *>(sivs[i])();
simVal = TverskySimilarity(siv1, *siv2, a, b, returnDistance);
res.append(simVal);
}
return res;