#include <GRAILDescriptorCalculator.hpp>

Public Types
enum	ElementIndex { PI_COUNT, NI_COUNT, AR_COUNT, H_COUNT, HBD_COUNT, HBA_COUNT, XBD_COUNT, XBA_COUNT, HVY_ATOM_COUNT, ROT_BOND_COUNT, TOTAL_HYD, LOGP, TPSA, ENV_HBA_OCC_SUM, ENV_HBA_OCC_MAX, ENV_HBD_OCC_SUM, ENV_HBD_OCC_MAX, PI_AR_SCORE_SUM, PI_AR_SCORE_MAX, AR_PI_SCORE_SUM, AR_PI_SCORE_MAX, H_H_SCORE_SUM, H_H_SCORE_MAX, AR_AR_SCORE_SUM, AR_AR_SCORE_MAX, HBD_HBA_SCORE_SUM, HBD_HBA_SCORE_MAX, HBA_HBD_SCORE_SUM, HBA_HBD_SCORE_MAX, XBD_XBA_SCORE_SUM, XBD_XBA_SCORE_MAX, ES_ENERGY, ES_ENERGY_SQRD_DIST, VDW_ENERGY_ATT, VDW_ENERGY_REP }

typedef std::shared_ptr< GRAILDescriptorCalculator >	SharedPointer

Public Member Functions
	GRAILDescriptorCalculator ()

	GRAILDescriptorCalculator (const GRAILDescriptorCalculator &calc)

	~GRAILDescriptorCalculator ()

GRAILDescriptorCalculator &	operator= (const GRAILDescriptorCalculator &calc)

void	initTargetData (const Chem::MolecularGraph &tgt_env, const Chem::Atom3DCoordinatesFunction &coords_func, bool tgt_env_changed=true)

void	initLigandData (const Chem::MolecularGraph &ligand)

void	calculate (const Math::Vector3DArray &atom_coords, Math::DVector &descr, bool update_lig_part=true)

Static Public Attributes
static constexpr std::size_t	TOTAL_DESCRIPTOR_SIZE = 35

static constexpr std::size_t	LIGAND_DESCRIPTOR_SIZE = 13

Detailed Description

GRAILDescriptorCalculator.

See also: [GRAIL]

Member Typedef Documentation

◆ SharedPointer

typedef std::shared_ptr<GRAILDescriptorCalculator> CDPL::GRAIL::GRAILDescriptorCalculator::SharedPointer

Member Enumeration Documentation

◆ ElementIndex

enum CDPL::GRAIL::GRAILDescriptorCalculator::ElementIndex

Enumerator
PI_COUNT
NI_COUNT
AR_COUNT
H_COUNT
HBD_COUNT
HBA_COUNT
XBD_COUNT
XBA_COUNT
HVY_ATOM_COUNT
ROT_BOND_COUNT
TOTAL_HYD
LOGP
TPSA
ENV_HBA_OCC_SUM
ENV_HBA_OCC_MAX
ENV_HBD_OCC_SUM
ENV_HBD_OCC_MAX
PI_AR_SCORE_SUM
PI_AR_SCORE_MAX
AR_PI_SCORE_SUM
AR_PI_SCORE_MAX
H_H_SCORE_SUM
H_H_SCORE_MAX
AR_AR_SCORE_SUM
AR_AR_SCORE_MAX
HBD_HBA_SCORE_SUM
HBD_HBA_SCORE_MAX
HBA_HBD_SCORE_SUM
HBA_HBD_SCORE_MAX
XBD_XBA_SCORE_SUM
XBD_XBA_SCORE_MAX
ES_ENERGY
ES_ENERGY_SQRD_DIST
VDW_ENERGY_ATT
VDW_ENERGY_REP

Constructor & Destructor Documentation

◆ GRAILDescriptorCalculator() [1/2]

CDPL::GRAIL::GRAILDescriptorCalculator::GRAILDescriptorCalculator ( )

◆ GRAILDescriptorCalculator() [2/2]

CDPL::GRAIL::GRAILDescriptorCalculator::GRAILDescriptorCalculator ( const GRAILDescriptorCalculator & calc )

◆ ~GRAILDescriptorCalculator()

CDPL::GRAIL::GRAILDescriptorCalculator::~GRAILDescriptorCalculator ( )

Member Function Documentation

◆ operator=()

GRAILDescriptorCalculator& CDPL::GRAIL::GRAILDescriptorCalculator::operator= ( const GRAILDescriptorCalculator & calc )

◆ initTargetData()

void CDPL::GRAIL::GRAILDescriptorCalculator::initTargetData	(	const Chem::MolecularGraph &	tgt_env,
		const Chem::Atom3DCoordinatesFunction &	coords_func,
		bool	tgt_env_changed = `true`
	)

◆ initLigandData()

void CDPL::GRAIL::GRAILDescriptorCalculator::initLigandData ( const Chem::MolecularGraph & ligand )

◆ calculate()

void CDPL::GRAIL::GRAILDescriptorCalculator::calculate	(	const Math::Vector3DArray &	atom_coords,
		Math::DVector &	descr,
		bool	update_lig_part = `true`
	)

Member Data Documentation

◆ TOTAL_DESCRIPTOR_SIZE

constexpr std::size_t CDPL::GRAIL::GRAILDescriptorCalculator::TOTAL_DESCRIPTOR_SIZE = 35

staticconstexpr

◆ LIGAND_DESCRIPTOR_SIZE

constexpr std::size_t CDPL::GRAIL::GRAILDescriptorCalculator::LIGAND_DESCRIPTOR_SIZE = 13