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Replace combineMols with RWMol::insertMol. (#9319)

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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
This commit is contained in:
David Cosgrove
2026-06-02 13:38:14 +01:00
committed by GitHub
parent 226427e0bc
commit b04a861ae7
2 changed files with 8 additions and 8 deletions
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6
Code/GraphMol/SynthonSpaceSearch/SynthonSet.cpp
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@@ -228,12 +228,12 @@ std::vector<std::unique_ptr<ROMol>> buildSampleMolecules(
mzparams.label = MolzipLabel::Isotope;
for (size_t i = 0; i < synthons[longVecNum].size(); ++i) {
auto combMol = std::make_unique<ROMol>();
auto combMol = std::make_unique<RWMol>();
for (size_t j = 0; j < synthons.size(); ++j) {
if (j == longVecNum) {
combMol.reset(combineMols(*combMol, *synthons[j][i]));
combMol->insertMol(*synthons[j][i]);
} else {
combMol.reset(combineMols(*combMol, *synthons[j].front()));
combMol->insertMol(*synthons[j].front());
}
}
try {

10
Code/GraphMol/SynthonSpaceSearch/SynthonSpaceSearch_details.cpp
View File

@@ -841,13 +841,13 @@ std::unique_ptr<ROMol> buildProduct(
const std::vector<const ROMol *> &synthons) {
MolzipParams mzparams;
mzparams.label = MolzipLabel::Isotope;
auto prodMol = std::make_unique<ROMol>(*synthons.front());
auto prodMol = std::make_unique<RWMol>(*synthons.front());
for (size_t i = 1; i < synthons.size(); ++i) {
prodMol.reset(combineMols(*prodMol, *synthons[i]));
prodMol->insertMol(*synthons[i]);
}
prodMol = molzip(*prodMol, mzparams);
MolOps::sanitizeMol(*dynamic_cast<RWMol *>(prodMol.get()));
return prodMol;
auto zipProdMol = molzip(*prodMol, mzparams);
MolOps::sanitizeMol(*dynamic_cast<RWMol *>(zipProdMol.get()));
return zipProdMol;
}
std::map<std::string, std::vector<ROMol *>> mapFragsBySmiles(