RDKit
Open-source cheminformatics and machine learning.
RDKit::MolStandardize::TautomerTransform Class Reference

#include <TautomerCatalogUtils.h>

Public Member Functions

 TautomerTransform (ROMol *mol, const std::vector< Bond::BondType > &bondtypes, const std::vector< int > &charges)
 
 TautomerTransform (const TautomerTransform &other)
 
TautomerTransformoperator= (const TautomerTransform &other)
 
 ~TautomerTransform ()
 

Public Attributes

ROMolMol
 
std::vector< Bond::BondTypeBondTypes
 
std::vector< int > Charges
 

Detailed Description

Definition at line 35 of file TautomerCatalogUtils.h.

Constructor & Destructor Documentation

◆ TautomerTransform() [1/2]

RDKit::MolStandardize::TautomerTransform::TautomerTransform ( ROMol mol,
const std::vector< Bond::BondType > &  bondtypes,
const std::vector< int > &  charges 
)
inline

Definition at line 41 of file TautomerCatalogUtils.h.

◆ TautomerTransform() [2/2]

RDKit::MolStandardize::TautomerTransform::TautomerTransform ( const TautomerTransform other)
inline

Definition at line 45 of file TautomerCatalogUtils.h.

References Mol.

◆ ~TautomerTransform()

RDKit::MolStandardize::TautomerTransform::~TautomerTransform ( )
inline

Definition at line 59 of file TautomerCatalogUtils.h.

Member Function Documentation

◆ operator=()

TautomerTransform& RDKit::MolStandardize::TautomerTransform::operator= ( const TautomerTransform other)
inline

Definition at line 50 of file TautomerCatalogUtils.h.

References BondTypes, Charges, and Mol.

Member Data Documentation

◆ BondTypes

std::vector<Bond::BondType> RDKit::MolStandardize::TautomerTransform::BondTypes

Definition at line 38 of file TautomerCatalogUtils.h.

Referenced by operator=().

◆ Charges

std::vector<int> RDKit::MolStandardize::TautomerTransform::Charges

Definition at line 39 of file TautomerCatalogUtils.h.

Referenced by operator=().

◆ Mol

ROMol* RDKit::MolStandardize::TautomerTransform::Mol

Definition at line 37 of file TautomerCatalogUtils.h.

Referenced by operator=(), and TautomerTransform().


The documentation for this class was generated from the following file: