RDKit
Open-source cheminformatics and machine learning.
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Charge.h File Reference

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

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

ReionizerRDKit::MolStandardize::reionizerFromParams (const CleanupParameters &params)
 

Variables

RDKIT_MOLSTANDARDIZE_EXPORT const CleanupParameters RDKit::MolStandardize::defaultCleanupParameters
 
RDKIT_MOLSTANDARDIZE_EXPORT std::vector< ChargeCorrectionRDKit::MolStandardize::CHARGE_CORRECTIONS
 

Detailed Description

Defines the Reionizer class and Uncharger class.

Definition in file Charge.h.