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basic smiles memory consumption

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This commit is contained in:
Greg Landrum
2014-11-01 04:03:38 +01:00
parent 83bfb12e35
commit 7a4e342e8c
3 changed files with 19 additions and 0 deletions
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1
Code/GraphMol/SmilesParse/SmilesParse.cpp
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@@ -153,6 +153,7 @@ namespace RDKit{
if(res->hasAtomBookmark(ci_RIGHTMOST_ATOM)){
res->clearAtomBookmark(ci_RIGHTMOST_ATOM);
}
SmilesParseOps::CleanupAfterParsing(res);
molVect[0]=0; // NOTE: to avoid leaks on failures, this should occur last in this if.
}
} catch (SmilesParseException &e) {

17
Code/GraphMol/SmilesParse/SmilesParseOps.cpp
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@@ -475,4 +475,21 @@ namespace SmilesParseOps{
}
};
void CleanupAfterParsing(RWMol *mol){
PRECONDITION(mol,"no molecule");
for(RWMol::AtomIterator atomIt=mol->beginAtoms();
atomIt!=mol->endAtoms();++atomIt){
if((*atomIt)->hasProp("_RingClosures"))
(*atomIt)->clearProp("_RingClosures");
if((*atomIt)->hasProp("_SmilesStart"))
(*atomIt)->clearProp("_SmilesStart");
}
for(RWMol::BondIterator bondIt=mol->beginBonds();
bondIt!=mol->endBonds();++bondIt){
if((*bondIt)->hasProp("_unspecifiedOrder"))
(*bondIt)->clearProp("_unspecifiedOrder");
}
}
} // end of namespace SmilesParseOps

1
Code/GraphMol/SmilesParse/SmilesParseOps.h
View File

@@ -27,6 +27,7 @@ namespace SmilesParseOps {
const RDKit::Atom *atom2);
void CloseMolRings(RDKit::RWMol *mol,bool toleratePartials);
void AdjustAtomChiralityFlags(RDKit::RWMol *mol);
void CleanupAfterParsing(RDKit::RWMol *mol);
};
#endif