ProtonationHelper.h File Reference

#include "../ProteinStructures.h"
#include "../StructurePreparationData.h"
#include "TitrationData.h"
#include <Core/Log.h>
#include <Utils/Geometry/AtomCollection.h>
#include <list>
#include <memory>

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Functions
bool	Scine::StructurePreparation::ProtonationHelper::openBabelSuccess (std::istream &in)
	Evaluates if protonation with OpenBabel was successful.
void	Scine::StructurePreparation::ProtonationHelper::removeProtonsFromStructure (Utils::AtomCollection &structure, std::vector< int > superfluousHydrogens)
	Removes specific protons from an AtomCollection.
bool	Scine::StructurePreparation::ProtonationHelper::isAtomOf (const std::list< int > &group, int index)
template<std::size_t s>
bool	Scine::StructurePreparation::ProtonationHelper::isType (const std::array< const char *, s > &group, const std::string &atomType)

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.