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< ProtonationStateStandardizer >	SharedPointer

Public Member Functions
	ProtonationStateStandardizer ()
	ProtonationStateStandardizer (const ProtonationStateStandardizer &standardizer)
bool	standardize (Molecule &mol, Flavor flavor)
bool	standardize (const Molecule &mol, Molecule &std_mol, Flavor flavor)
ProtonationStateStandardizer &	operator= (const ProtonationStateStandardizer &standardizer)

Friends
class	ChEMBLStandardizer

Detailed Description

Sets the protation state of molecules according to desired objectives.

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<ProtonationStateStandardizer> CDPL::Chem::ProtonationStateStandardizer::SharedPointer

Member Enumeration Documentation

Flavor

enum CDPL::Chem::ProtonationStateStandardizer::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:

• ProtonationStateStandardizer.hpp