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Fix/add patterns reset holders (#3033)

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* Reset the mol and fp holders after calling AddPatterns

* Add test for seg fault
This commit is contained in:
Brian Kelley
2020-03-25 01:36:00 -04:00
committed by GitHub
parent 082b7e940f
commit 8fb99abc88
3 changed files with 12 additions and 10 deletions
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12
Code/GraphMol/SubstructLibrary/SubstructLibrary.cpp
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@@ -186,11 +186,7 @@ std::vector<unsigned int> internalGetMatches(
int maxResults = 1000) {
PRECONDITION(startIdx < mols.size(), "startIdx out of bounds");
PRECONDITION(endIdx > startIdx, "endIdx > startIdx");
if (numThreads == -1) {
numThreads = (int)getNumThreadsToUse(numThreads);
} else {
numThreads = std::min(numThreads, (int)getNumThreadsToUse(numThreads));
}
numThreads = (int)getNumThreadsToUse(numThreads);
endIdx = std::min(mols.size(), endIdx);
if (endIdx < static_cast<unsigned int>(numThreads)) {
@@ -243,11 +239,7 @@ int internalMatchCounter(const ROMol &query, MolHolderBase &mols,
endIdx = std::min(mols.size(), endIdx);
if (numThreads == -1) {
numThreads = (int)getNumThreadsToUse(numThreads);
} else {
numThreads = std::min(numThreads, (int)getNumThreadsToUse(numThreads));
}
numThreads = (int)getNumThreadsToUse(numThreads);
if (endIdx < static_cast<unsigned int>(numThreads)) {
numThreads = endIdx;