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< ChEMBLStandardizer >	SharedPointer

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)
ChEMBLStandardizer &	operator= (const ChEMBLStandardizer &standardizer)

Detailed Description

Implementation of the ChEMBL structure preprocessing pipeline.

See also

[CSCP]

Member Typedef Documentation

SharedPointer

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

Member Enumeration Documentation

ChangeFlags

enum CDPL::Chem::ChEMBLStandardizer::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

)

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

• ChEMBLStandardizer.hpp