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bool | Scine::StructurePreparation::ProtonationHelper::openBabelSuccess (std::istream &in) |
| Evaluates if protonation with OpenBabel was successful.
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void | Scine::StructurePreparation::ProtonationHelper::removeProtonsFromStructure (Utils::AtomCollection &structure, std::vector< int > superfluousHydrogens) |
| Removes specific protons from an AtomCollection.
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bool | Scine::StructurePreparation::ProtonationHelper::isAtomOf (const std::list< int > &group, int index) |
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