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

make sorting more consistent (#9239)

Browse Source
This commit is contained in:
Ricardo Rodriguez
2026-04-15 23:05:14 -04:00
committed by GitHub
parent efa7a32c3c
commit db025bd6b0
1 changed files with 11 additions and 7 deletions
Download Patch File Download Diff File Expand all files Collapse all files

18
Code/GraphMol/Chirality.cpp
View File

@@ -26,6 +26,7 @@
#include <algorithm>
#include <cstdlib>
#include <optional>
#include <ranges>
#include <set>
#include <sstream>
#include <utility>
@@ -3649,16 +3650,19 @@ void setDoubleBondNeighborDirections(ROMol &mol, const Conformer *conf) {
}
orderedBondsInPlay.push_back(std::make_pair(countHere, dblBond));
}
std::sort(orderedBondsInPlay.begin(), orderedBondsInPlay.end());
std::ranges::sort(orderedBondsInPlay, [](const auto &a, const auto &b) {
// sort in decreasing order of priority
if (a.first != b.first) {
return a.first > b.first;
}
// in case of ties, use the bond index to decide the order
return a.second->getIdx() < b.second->getIdx();
});
// oof, now loop over the double bonds in that order and
// update their neighbor directionalities:
std::vector<std::pair<unsigned int, Bond *>>::reverse_iterator pairIter;
for (pairIter = orderedBondsInPlay.rbegin();
pairIter != orderedBondsInPlay.rend(); ++pairIter) {
// std::cerr << "RESET?: " << pairIter->second->getIdx() << " "
// << pairIter->second->getStereo() << std::endl;
updateDoubleBondNeighbors(mol, pairIter->second, conf, needsDir,
for (const auto& pairIter : orderedBondsInPlay) {
updateDoubleBondNeighbors(mol, pairIter.second, conf, needsDir,
singleBondCounts, singleBondNbrs);
}
}