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

The reionizer class to fix charges and reionize a molecule such that the. More...

#include <Charge.h>

Public Member Functions

 Reionizer ()
 
 Reionizer (const std::string acidbaseFile)
 construct a Reionizer with a particular acidbaseFile More...
 
 Reionizer (const std::string acidbaseFile, const std::vector< ChargeCorrection > ccs)
 construct a Reionizer with a particular acidbaseFile and charge More...
 
 Reionizer (std::istream &acidbaseStream, const std::vector< ChargeCorrection > ccs)
 construct a Reionizer with a particular acidbaseFile and charge More...
 
 Reionizer (const Reionizer &other)=delete
 making Reionizer objects non-copyable More...
 
Reionizeroperator= (Reionizer const &)=delete
 
 ~Reionizer ()
 
ROMolreionize (const ROMol &mol)
 Enforce charges on certain atoms, then perform competitive reionization. More...
 

Detailed Description

The reionizer class to fix charges and reionize a molecule such that the.

Notes:

Definition at line 58 of file Charge.h.

Constructor & Destructor Documentation

◆ Reionizer() [1/5]

RDKit::MolStandardize::Reionizer::Reionizer ( )

◆ Reionizer() [2/5]

RDKit::MolStandardize::Reionizer::Reionizer ( const std::string  acidbaseFile)

construct a Reionizer with a particular acidbaseFile

◆ Reionizer() [3/5]

RDKit::MolStandardize::Reionizer::Reionizer ( const std::string  acidbaseFile,
const std::vector< ChargeCorrection ccs 
)

construct a Reionizer with a particular acidbaseFile and charge

◆ Reionizer() [4/5]

RDKit::MolStandardize::Reionizer::Reionizer ( std::istream &  acidbaseStream,
const std::vector< ChargeCorrection ccs 
)

construct a Reionizer with a particular acidbaseFile and charge

◆ Reionizer() [5/5]

RDKit::MolStandardize::Reionizer::Reionizer ( const Reionizer other)
delete

making Reionizer objects non-copyable

◆ ~Reionizer()

RDKit::MolStandardize::Reionizer::~Reionizer ( )

Member Function Documentation

◆ operator=()

Reionizer& RDKit::MolStandardize::Reionizer::operator= ( Reionizer const &  )
delete

◆ reionize()

ROMol* RDKit::MolStandardize::Reionizer::reionize ( const ROMol mol)

Enforce charges on certain atoms, then perform competitive reionization.


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