RDKit
Open-source cheminformatics and machine learning.
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#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 ¶ms) |
\brief Defines the Reionizer class and Uncharger class.
Definition in file Charge.h.