#include "ProtonationHelper.h"
#include <Utils/Constants.h>
#include <regex>

Include dependency graph for ProtonationHelper.cpp:

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)

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.

Functions