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Searched refs:isCarboxylateO (Results 1 – 2 of 2) sorted by relevance

/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ForceFieldHelpers/MMFF/
H A DAtomTyper.cpp1727 bool isCarboxylateO = false; in setMMFFHeavyAtomType() local
1742 (!isCarboxylateO) && (!isNitroO) && (!isNOxideO) && in setMMFFHeavyAtomType()
1781 isCarboxylateO = (nObondedToCorNorS == 2); in setMMFFHeavyAtomType()
1852 if (isCarboxylateO || isNitroO || isNOxideO || isThioSulfinateO || in setMMFFHeavyAtomType()
/dports/science/openbabel/openbabel-3.1.1/src/
H A Dbuilder.cpp290 bool isCarboxylateO = atom->IsCarboxylOxygen(); in GetNewBondVector() local
302 if (isCarboxylateO && nbr2->GetAtomicNum() == OBElements::Oxygen) in GetNewBondVector()