Searched refs:chiral_atom (Results 1 – 3 of 3) sorted by relevance
786 if (chiral_atom->getChiralTag()) { in mark()788 "__molzip_mark_" + std::to_string(chiral_atom->getIdx()); in mark()789 chiral_atom->setProp("__molzip_chiral_mark", mark); in mark()791 auto &m = chiral_atom->getOwningMol(); in mark()801 auto &m = chiral_atom->getOwningMol(); in mark()803 boost::make_iterator_range(m.getAtomNeighbors(chiral_atom))) { in mark()828 void restore(Atom *chiral_atom) const { in restore()829 if (!chiral_atom->getChiralTag()) { in restore()833 chiral_atom->getProp<std::string>("__molzip_chiral_mark"); in restore()836 auto &m = chiral_atom->getOwningMol(); in restore()[all …]
140 Atom *chiral_atom = mol.getAtomWithIdx(chiral_idx); in parseChiralityLabel() local141 CHECK_INVARIANT(chiral_atom != nullptr, "bad prop value"); in parseChiralityLabel()166 CHECK_INVARIANT(bond_indexes.size() == chiral_atom->getDegree(), in parseChiralityLabel()169 nSwaps += chiral_atom->getPerturbationOrder(bond_indexes); in parseChiralityLabel()172 chiral_atom->setChiralTag(Atom::CHI_TETRAHEDRAL_CW); in parseChiralityLabel()175 chiral_atom->setChiralTag(Atom::CHI_TETRAHEDRAL_CCW); in parseChiralityLabel()
330 auto chiral_atom = mol->getAtomWithIdx(1); variable331 chiral_atom->clearProp(common_properties::_CIPCode);332 REQUIRE(chiral_atom->getChiralTag() == Atom::CHI_TETRAHEDRAL_CCW);337 CHECK(chiral_atom->getPropIfPresent(common_properties::_CIPCode, chirality) ==