RDKit::MolStandardize::Uncharger Class Reference

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

#include <Charge.h>

Public Member Functions
	Uncharger ()
	Uncharger (bool canonicalOrdering)
	Uncharger (bool canonicalOrdering, bool force)
	Uncharger (const Uncharger &)=default
	~Uncharger ()=default
ROMol *	uncharge (const ROMol &mol)
void	unchargeInPlace (RWMol &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.
  • By default, in cases where there is a positive charge that is not neutralizable, an attempt is made to also preserve the corresponding negative charge.
  • When the force option is set, all neutralizable sites are uncharged, also when not-neutralizable positive charges are present and the resulting overall charge is therefore not null.

Definition at line 130 of file Charge.h.

Constructor & Destructor Documentation

Uncharger() [1/4]

RDKit::MolStandardize::Uncharger::Uncharger

(

)

Uncharger() [2/4]

RDKit::MolStandardize::Uncharger::Uncharger ( bool canonicalOrdering )

inline

Definition at line 133 of file Charge.h.

Uncharger() [3/4]

RDKit::MolStandardize::Uncharger::Uncharger ( bool canonicalOrdering, bool force )

inline

Definition at line 136 of file Charge.h.

Uncharger() [4/4]

RDKit::MolStandardize::Uncharger::Uncharger ( const Uncharger & )

default

~Uncharger()

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

default

Member Function Documentation

uncharge()

ROMol * RDKit::MolStandardize::Uncharger::uncharge

(

const ROMol &

mol

)

unchargeInPlace()

void RDKit::MolStandardize::Uncharger::unchargeInPlace

(

RWMol &

mol

)

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

• Charge.h