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minor code cleanup (#6101)

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Co-authored-by: Tosco, Paolo <paolo.tosco@novartis.com>
This commit is contained in:
Paolo Tosco
2023-02-19 12:24:41 +01:00
committed by GitHub
parent 72286f5ddd
commit b3e0e0763b
1 changed files with 6 additions and 5 deletions
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11
Code/MinimalLib/common.h
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@@ -875,7 +875,6 @@ std::string generate_aligned_coords(ROMol &mol, const ROMol &templateMol,
origConformer.reset(new Conformer(mol.getConformer()));
}
if (alignOnly) {
RDGeom::Transform3D trans;
std::vector<MatchVectType> matches;
std::unique_ptr<ROMol> molHs;
ROMol *prbMol = &mol;
@@ -906,12 +905,13 @@ std::string generate_aligned_coords(ROMol &mol, const ROMol &templateMol,
const auto templateAtom = templateMol.getAtomWithIdx(pair.first);
const auto prbAtom = prbMol->getAtomWithIdx(pair.second);
bool isRGroup = templateAtom->getAtomicNum() == 0 && templateAtom->getDegree() == 1;
if (isRGroup && prbAtom->getAtomicNum() > 1) {
prunedMatch.push_back(std::move(pair));
if (isRGroup) {
if (prbAtom->getAtomicNum() == 1) {
continue;
}
++nMatchedHeavies;
} else if (!isRGroup) {
prunedMatch.push_back(std::move(pair));
}
prunedMatch.push_back(std::move(pair));
}
if (nMatchedHeavies < maxMatchedHeavies) {
break;
@@ -929,6 +929,7 @@ std::string generate_aligned_coords(ROMol &mol, const ROMol &templateMol,
if (!mol.getNumConformers()) {
RDDepict::compute2DCoords(mol);
}
RDGeom::Transform3D trans;
MolAlign::getBestAlignmentTransform(mol, templateMol, trans, match,
confId, confId, matches, MAX_MATCHES);
std::for_each(match.begin(), match.end(),