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

#include <Fragment.h>

Public Member Functions

 Largest ()
 
 Largest (std::string &smiles, const boost::shared_ptr< ROMol > &fragment, unsigned int &numatoms, double &weight, bool &organic)
 

Public Attributes

std::string Smiles
 
boost::shared_ptr< ROMolFragment
 
unsigned int NumAtoms
 
double Weight
 
bool Organic
 

Detailed Description

Definition at line 67 of file Fragment.h.

Constructor & Destructor Documentation

◆ Largest() [1/2]

RDKit::MolStandardize::LargestFragmentChooser::Largest::Largest ( )

◆ Largest() [2/2]

RDKit::MolStandardize::LargestFragmentChooser::Largest::Largest ( std::string &  smiles,
const boost::shared_ptr< ROMol > &  fragment,
unsigned int &  numatoms,
double &  weight,
bool &  organic 
)

Member Data Documentation

◆ Fragment

boost::shared_ptr<ROMol> RDKit::MolStandardize::LargestFragmentChooser::Largest::Fragment

Definition at line 72 of file Fragment.h.

◆ NumAtoms

unsigned int RDKit::MolStandardize::LargestFragmentChooser::Largest::NumAtoms

Definition at line 73 of file Fragment.h.

◆ Organic

bool RDKit::MolStandardize::LargestFragmentChooser::Largest::Organic

Definition at line 75 of file Fragment.h.

◆ Smiles

std::string RDKit::MolStandardize::LargestFragmentChooser::Largest::Smiles

Definition at line 71 of file Fragment.h.

◆ Weight

double RDKit::MolStandardize::LargestFragmentChooser::Largest::Weight

Definition at line 74 of file Fragment.h.


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