#include <Charge.h>

Public Member Functions
	Reionizer ()

	Reionizer (const std::string acidbaseFile)
	construct a Reionizer with a particular acidbaseFile

	Reionizer (const std::vector< std::tuple< std::string, std::string, std::string > > &data)
	construct a Reionizer with parameter data

	Reionizer (const std::string acidbaseFile, const std::vector< ChargeCorrection > ccs)

	Reionizer (std::istream &acidbaseStream, const std::vector< ChargeCorrection > ccs)

	Reionizer (const std::vector< std::tuple< std::string, std::string, std::string > > &data, const std::vector< ChargeCorrection > ccs)
	construct a Reionizer with parameter data and charge corrections

	Reionizer (const Reionizer &other)=delete
	making Reionizer objects non-copyable

Reionizer &	operator= (Reionizer const &)=delete

	~Reionizer ()

ROMol *	reionize (const ROMol &mol)
	Enforce charges on certain atoms, then perform competitive reionization.

void	reionizeInPlace (RWMol &mol)

Detailed Description

The reionizer class to fix charges and reionize a molecule such that the strongest acids ionize first.

Notes:

Definition at line 59 of file Charge.h.

Constructor & Destructor Documentation

◆ Reionizer() [1/7]

RDKit::MolStandardize::Reionizer::Reionizer ( )

◆ Reionizer() [2/7]

RDKit::MolStandardize::Reionizer::Reionizer ( const std::string acidbaseFile )

construct a Reionizer with a particular acidbaseFile

◆ Reionizer() [3/7]

RDKit::MolStandardize::Reionizer::Reionizer ( const std::vector< std::tuple< std::string, std::string, std::string > > & data )

construct a Reionizer with parameter data

◆ Reionizer() [4/7]

RDKit::MolStandardize::Reionizer::Reionizer	(	const std::string	acidbaseFile,
		const std::vector< ChargeCorrection >	ccs
	)

construct a Reionizer with a particular acidbaseFile and charge corrections

◆ Reionizer() [5/7]

RDKit::MolStandardize::Reionizer::Reionizer	(	std::istream &	acidbaseStream,
		const std::vector< ChargeCorrection >	ccs
	)

construct a Reionizer with a particular acidbaseFile and charge corrections

◆ Reionizer() [6/7]

RDKit::MolStandardize::Reionizer::Reionizer	(	const std::vector< std::tuple< std::string, std::string, std::string > > &	data,
		const std::vector< ChargeCorrection >	ccs
	)

construct a Reionizer with parameter data and charge corrections

◆ Reionizer() [7/7]

RDKit::MolStandardize::Reionizer::Reionizer ( const Reionizer & other )

delete

making Reionizer objects non-copyable

◆ ~Reionizer()

RDKit::MolStandardize::Reionizer::~Reionizer ( )

Member Function Documentation

◆ operator=()

Reionizer & RDKit::MolStandardize::Reionizer::operator= ( Reionizer const & )

delete

◆ reionize()

ROMol * RDKit::MolStandardize::Reionizer::reionize ( const ROMol & mol )

Enforce charges on certain atoms, then perform competitive reionization.

◆ reionizeInPlace()

void RDKit::MolStandardize::Reionizer::reionizeInPlace ( RWMol & mol )

Enforce charges on certain atoms, then perform competitive reionization, modifies molecule in place

The documentation for this class was generated from the following file:

Charge.h

Public Member Functions