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

#include <TautomerCatalogUtils.h>

Public Member Functions

 TautomerTransform (ROMol *mol, std::vector< Bond::BondType > bondtypes, std::vector< int > charges)
 

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()

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

Member Data Documentation

◆ BondTypes

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

Definition at line 37 of file TautomerCatalogUtils.h.

◆ Charges

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

Definition at line 38 of file TautomerCatalogUtils.h.

◆ Mol

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

Definition at line 36 of file TautomerCatalogUtils.h.


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