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

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

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Classes

struct  RDKit::MolStandardize::ChargeCorrection
 
class  RDKit::MolStandardize::Reionizer
 The reionizer class to fix charges and reionize a molecule such that the. More...
 
class  RDKit::MolStandardize::Uncharger
 The Uncharger class for neutralizing ionized acids and bases. More...
 

Namespaces

 RDKit
 Std stuff.
 
 RDKit::MolStandardize
 

Typedefs

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

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.