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RDKit
Open-source cheminformatics and machine learning.
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Defines the Reionizer class and Uncharger class. More...
#include <RDGeneral/export.h>
#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 |
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 |
Defines the Reionizer class and Uncharger class.
Definition in file Charge.h.