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 (const Uncharger &other)
	~Uncharger ()
ROMol *	uncharge (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 124 of file Charge.h.

Constructor & Destructor Documentation

Uncharger() [1/3]

RDKit::MolStandardize::Uncharger::Uncharger

(

)

Uncharger() [2/3]

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

inline

Definition at line 127 of file Charge.h.

Uncharger() [3/3]

RDKit::MolStandardize::Uncharger::Uncharger

(

const Uncharger &

other

)

~Uncharger()

RDKit::MolStandardize::Uncharger::~Uncharger

(

)

Member Function Documentation

uncharge()

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

(

const ROMol &

mol

)

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

• Charge.h