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

Sets the protation state of molecules according to desired objectives. More...

#include <ProtonationStateStandardizer.hpp>

Public Types

enum  Flavor {
  MIN_CHARGED_ATOM_COUNT,
  PHYSIOLOGICAL_CONDITION_STATE,
  MAX_CHARGE_COMPENSATION
}
 
typedef std::shared_ptr< ProtonationStateStandardizerSharedPointer
 

Public Member Functions

 ProtonationStateStandardizer ()
 
 ProtonationStateStandardizer (const ProtonationStateStandardizer &standardizer)
 
bool standardize (Molecule &mol, Flavor flavor)
 
bool standardize (const Molecule &mol, Molecule &std_mol, Flavor flavor)
 
ProtonationStateStandardizeroperator= (const ProtonationStateStandardizer &standardizer)
 

Friends

class ChEMBLStandardizer
 

Detailed Description

Sets the protation state of molecules according to desired objectives.

Member Typedef Documentation

◆ SharedPointer

Member Enumeration Documentation

◆ Flavor

Enumerator
MIN_CHARGED_ATOM_COUNT 
PHYSIOLOGICAL_CONDITION_STATE 
MAX_CHARGE_COMPENSATION 

Constructor & Destructor Documentation

◆ ProtonationStateStandardizer() [1/2]

CDPL::Chem::ProtonationStateStandardizer::ProtonationStateStandardizer ( )

◆ ProtonationStateStandardizer() [2/2]

CDPL::Chem::ProtonationStateStandardizer::ProtonationStateStandardizer ( const ProtonationStateStandardizer standardizer)

Member Function Documentation

◆ standardize() [1/2]

bool CDPL::Chem::ProtonationStateStandardizer::standardize ( Molecule mol,
Flavor  flavor 
)

◆ standardize() [2/2]

bool CDPL::Chem::ProtonationStateStandardizer::standardize ( const Molecule mol,
Molecule std_mol,
Flavor  flavor 
)

◆ operator=()

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

Friends And Related Function Documentation

◆ ChEMBLStandardizer

friend class ChEMBLStandardizer
friend

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