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

The Uncharger class for neutralizing ionized acids and bases. More...

#include <Charge.h>

Public Member Functions

 Uncharger ()
 
 Uncharger (const Uncharger &other)
 
 ~Uncharger ()
 
ROMoluncharge (const ROMol &mol)
 

Detailed Description

The Uncharger class for neutralizing ionized acids and bases.

Notes:

  • This class uncharges molecules by adding and/or removing hydrogens.
    • For zwitterions, hydrogens are moved to eliminate charges where possible.
    • In cases where there is a positive charge that is not neutralizable, an attempt is made to also preserve the corresponding negative charge.

Definition at line 101 of file Charge.h.

Constructor & Destructor Documentation

◆ Uncharger() [1/2]

RDKit::MolStandardize::Uncharger::Uncharger ( )

◆ Uncharger() [2/2]

RDKit::MolStandardize::Uncharger::Uncharger ( const Uncharger other)

◆ ~Uncharger()

RDKit::MolStandardize::Uncharger::~Uncharger ( )

Member Function Documentation

◆ uncharge()

ROMol* RDKit::MolStandardize::Uncharger::uncharge ( const ROMol mol)

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