Charge.h File Reference

Defines the Reionizer class and Uncharger class. More...

#include <RDGeneral/export.h>
#include <utility>
#include "MolStandardize.h"
#include <Catalogs/Catalog.h>
#include <GraphMol/MolStandardize/AcidBaseCatalog/AcidBaseCatalogEntry.h>
#include <GraphMol/MolStandardize/AcidBaseCatalog/AcidBaseCatalogParams.h>

Go to the source code of this file.

Classes
struct	RDKit::MolStandardize::ChargeCorrection
class	RDKit::MolStandardize::Reionizer
class	RDKit::MolStandardize::Uncharger
	The Uncharger class for neutralizing ionized acids and bases. More...

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::MolStandardize

Typedefs
typedef RDCatalog::HierarchCatalog< AcidBaseCatalogEntry, AcidBaseCatalogParams, int >	RDKit::MolStandardize::AcidBaseCatalog

Functions
Reionizer *	RDKit::MolStandardize::reionizerFromParams (const CleanupParameters &params)

Variables
RDKIT_MOLSTANDARDIZE_EXPORT const CleanupParameters	RDKit::MolStandardize::defaultCleanupParameters
RDKIT_MOLSTANDARDIZE_EXPORT std::vector< ChargeCorrection >	RDKit::MolStandardize::CHARGE_CORRECTIONS

Detailed Description

Defines the Reionizer class and Uncharger class.

Definition in file Charge.h.