RDKit::MolStandardize::Normalizer Class Reference

The Normalizer class for applying Normalization transforms. More...

#include <Normalize.h>

Public Member Functions
	Normalizer ()
	Normalizer (const std::string normalizeFile, const unsigned int maxRestarts)
	Construct a Normalizer with a particular normalizeFile and maxRestarts.
	Normalizer (std::istream &normalizeStream, const unsigned int maxRestarts)
	Normalizer (const std::vector< std::pair< std::string, std::string > > &normalizations, const unsigned int maxRestarts)
	Construct a Normalizer with a set of data and maxRestarts.
	Normalizer (const Normalizer &other)=delete
	making Normalizer objects non-copyable
Normalizer &	operator= (Normalizer const &)=delete
	~Normalizer ()
ROMol *	normalize (const ROMol &mol)
void	normalizeInPlace (RWMol &mol)

Detailed Description

The Normalizer class for applying Normalization transforms.

Notes:

• This class is typically used to apply a series of Normalization transforms to correct functional groups and recombine charges.
• Each transform is repeatedly applied until no further changes occur.

Definition at line 47 of file Normalize.h.

Constructor & Destructor Documentation

Normalizer() [1/5]

RDKit::MolStandardize::Normalizer::Normalizer

(

)

Normalizer() [2/5]

RDKit::MolStandardize::Normalizer::Normalizer	(	const std::string	normalizeFile,
		const unsigned int	maxRestarts
	)

Construct a Normalizer with a particular normalizeFile and maxRestarts.

Normalizer() [3/5]

RDKit::MolStandardize::Normalizer::Normalizer	(	std::istream &	normalizeStream,
		const unsigned int	maxRestarts
	)

Construct a Normalizer with a particular stream (with parameters) and maxRestarts

Normalizer() [4/5]

RDKit::MolStandardize::Normalizer::Normalizer	(	const std::vector< std::pair< std::string, std::string > > &	normalizations,
		const unsigned int	maxRestarts
	)

Construct a Normalizer with a set of data and maxRestarts.

Normalizer() [5/5]

RDKit::MolStandardize::Normalizer::Normalizer ( const Normalizer &  other )

delete

making Normalizer objects non-copyable

~Normalizer()

RDKit::MolStandardize::Normalizer::~Normalizer

(

)

Member Function Documentation

normalize()

ROMol * RDKit::MolStandardize::Normalizer::normalize

(

const ROMol &

mol

)

Apply a series of Normalization transforms to correct functional groups and recombine charges.

Notes:

• A series of transforms are applied to the molecule. For each Normalization, the transform is applied repeatedly until no further changes occur.
• If any changes occurred, we go back and start from the first Normalization again, in case the changes mean an earlier transform is now applicable.
• The molecule is returned once the entire series of Normalizations cause no further changes or if max_restarts (default 200) is reached.

normalizeInPlace()

void RDKit::MolStandardize::Normalizer::normalizeInPlace

(

RWMol &

mol

)

operator=()

Normalizer & RDKit::MolStandardize::Normalizer::operator= ( Normalizer const &  )

delete

---

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

• Normalize.h