pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-03 21:44:30 +08:00
Code Issues Packages Projects Releases Wiki Activity

Fix memory leaks (#8298)

Browse Source
This commit is contained in:
Gareth Jones
2025-02-25 08:58:19 -07:00
committed by GitHub
parent 81cc5bc704
commit aa22040195
2 changed files with 14 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
Code/GraphMol/RGroupDecomposition/RGroupFingerprintScore.cpp
View File

@@ -62,7 +62,7 @@ void addFingerprintToRGroupData(RGroupData *rgroupData) {
try {
MolOps::sanitizeMol(mol);
} catch (MolSanitizeException &) {
BOOST_LOG(rdWarningLog)
BOOST_LOG(rdDebugLog)
<< "Failed to sanitize RGroup fingerprint mol for "
<< rgroupData->smiles << std::endl;
}

13
Code/JavaWrappers/MolStandardize.i
View File

@@ -19,6 +19,19 @@ namespace std {
%template(PipelineLog) std::vector<RDKit::MolStandardize::PipelineLogEntry>;
}
%newobject RDKit::MolStandardize::cleanup;
%newobject RDKit::MolStandardize::normalize;
%newobject RDKit::MolStandardize::reionize;
%newobject RDKit::MolStandardize::removeFragments;
%newobject RDKit::MolStandardize::canonicalTautomer;
%newobject RDKit::MolStandardize::tautomerParent;
%newobject RDKit::MolStandardize::fragmentParent;
%newobject RDKit::MolStandardize::stereoParent;
%newobject RDKit::MolStandardize::isotopeParent;
%newobject RDKit::MolStandardize::chargeParent;
%newobject RDKit::MolStandardize::superParent;
%newobject RDKit::MolStandardize::disconnectOrganometallics;
%include <GraphMol/MolStandardize/MolStandardize.h>
%include "enums.swg"