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

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

#include <Normalize.h>

Classes

struct  Product
 

Public Member Functions

 Normalizer ()
 
 Normalizer (const std::string normalizeFile, const unsigned int maxRestarts)
 Construct a Normalizer with a particular normalizeFile and maxRestarts. More...
 
 Normalizer (std::istream &normalizeStream, const unsigned int maxRestarts)
 
 Normalizer (const Normalizer &other)=delete
 making Normalizer objects non-copyable More...
 
Normalizeroperator= (Normalizer const &)=delete
 
 ~Normalizer ()
 
ROMolnormalize (const ROMol &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 46 of file Normalize.h.

Constructor & Destructor Documentation

◆ Normalizer() [1/4]

RDKit::MolStandardize::Normalizer::Normalizer ( )

◆ Normalizer() [2/4]

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

Construct a Normalizer with a particular normalizeFile and maxRestarts.

◆ Normalizer() [3/4]

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

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

◆ Normalizer() [4/4]

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.

◆ operator=()

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

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