Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::Chem::ChEMBLStandardizer Class Reference

Implementation of the ChEMBL structure preprocessing pipeline. More...

#include <ChEMBLStandardizer.hpp>

Public Types

enum  ChangeFlags {
  NONE = 0x0,
  EXCLUDED = 0x1,
  EXPLICIT_HYDROGENS_REMOVED = 0x2,
  UNKNOWN_STEREO_STANDARDIZED = 0x4,
  BONDS_KEKULIZED = 0x8,
  STRUCTURE_NORMALIZED = 0x10,
  CHARGES_REMOVED = 0x20,
  TARTRATE_STEREO_CLEARED = 0x40,
  STRUCTURE_2D_CORRECTED = 0x80,
  ISOTOPE_INFO_CLEARED = 0x100,
  SALT_COMPONENTS_REMOVED = 0x200,
  SOLVENT_COMPONENTS_REMOVED = 0x400,
  DUPLICATE_COMPONENTS_REMOVED = 0x800
}
 
typedef std::shared_ptr< ChEMBLStandardizerSharedPointer
 

Public Member Functions

 ChEMBLStandardizer ()
 
 ChEMBLStandardizer (const ChEMBLStandardizer &standardizer)
 
ChangeFlags standardize (Molecule &mol, bool proc_excld=false)
 
ChangeFlags standardize (const Molecule &mol, Molecule &std_mol, bool proc_excluded=false)
 
ChangeFlags getParent (Molecule &mol, bool neutralize=true, bool check_exclusion=true)
 
ChangeFlags getParent (const Molecule &mol, Molecule &parent_mol, bool neutralize=true, bool check_exclusion=true)
 
ChEMBLStandardizeroperator= (const ChEMBLStandardizer &standardizer)
 

Detailed Description

Implementation of the ChEMBL structure preprocessing pipeline.

See also
[CSCP]

Member Typedef Documentation

◆ SharedPointer

Member Enumeration Documentation

◆ ChangeFlags

Enumerator
NONE 
EXCLUDED 
EXPLICIT_HYDROGENS_REMOVED 
UNKNOWN_STEREO_STANDARDIZED 
BONDS_KEKULIZED 
STRUCTURE_NORMALIZED 
CHARGES_REMOVED 
TARTRATE_STEREO_CLEARED 
STRUCTURE_2D_CORRECTED 
ISOTOPE_INFO_CLEARED 
SALT_COMPONENTS_REMOVED 
SOLVENT_COMPONENTS_REMOVED 
DUPLICATE_COMPONENTS_REMOVED 

Constructor & Destructor Documentation

◆ ChEMBLStandardizer() [1/2]

CDPL::Chem::ChEMBLStandardizer::ChEMBLStandardizer ( )

◆ ChEMBLStandardizer() [2/2]

CDPL::Chem::ChEMBLStandardizer::ChEMBLStandardizer ( const ChEMBLStandardizer standardizer)

Member Function Documentation

◆ standardize() [1/2]

ChangeFlags CDPL::Chem::ChEMBLStandardizer::standardize ( Molecule mol,
bool  proc_excld = false 
)

◆ standardize() [2/2]

ChangeFlags CDPL::Chem::ChEMBLStandardizer::standardize ( const Molecule mol,
Molecule std_mol,
bool  proc_excluded = false 
)

◆ getParent() [1/2]

ChangeFlags CDPL::Chem::ChEMBLStandardizer::getParent ( Molecule mol,
bool  neutralize = true,
bool  check_exclusion = true 
)

◆ getParent() [2/2]

ChangeFlags CDPL::Chem::ChEMBLStandardizer::getParent ( const Molecule mol,
Molecule parent_mol,
bool  neutralize = true,
bool  check_exclusion = true 
)

◆ operator=()

ChEMBLStandardizer& CDPL::Chem::ChEMBLStandardizer::operator= ( const ChEMBLStandardizer standardizer)

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