SpecialCaseHandler.h File Reference

#include <memory>
#include <vector>

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Functions
bool	Scine::StructurePreparation::SpecialCaseHandler::isProteinAtom (const StructurePreparationData &data, int index)
bool	Scine::StructurePreparation::SpecialCaseHandler::isNegative (const StructurePreparationData &data, int index, std::vector< int > &listOfNegatives)
	Evaluates whether an atom with given index bears a negative charge. More...
bool	Scine::StructurePreparation::SpecialCaseHandler::isPositive (const StructurePreparationData &data, int index, std::vector< int > &listOfPositives)
	Evaluates whether an atom with given index bears a positive charge. More...
bool	Scine::StructurePreparation::SpecialCaseHandler::isCTerminus (const StructurePreparationData &data, int index)
	Evaluates if the carbon atom with given index is a C-Terminus. More...
bool	Scine::StructurePreparation::SpecialCaseHandler::isCarboxylateC (const StructurePreparationData &data, int index)
	Evaluates if the carbon atom with given index is a Carboxylate-C.

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.