#include <GRAILXDescriptorCalculator.hpp>

Public Types
enum	ElementIndex { PI_COUNT , NI_COUNT , AR_COUNT , H_COUNT , HBD_COUNT , HBA_COUNT , XBD_COUNT , XBA_COUNT , HBD_N3_COUNT , HBD_N2_COUNT , HBD_Nar_COUNT , HBD_Nam_COUNT , HBD_Npl3_COUNT , HBD_N4_COUNT , HBD_O3_COUNT , HBD_S3_COUNT , HBA_N3_COUNT , HBA_N2_COUNT , HBA_N1_COUNT , HBA_Nar_COUNT , HBA_Npl3_COUNT , HBA_O3_COUNT , HBA_O2_COUNT , HBA_Oco2_COUNT , HBA_S3_COUNT , HBA_S2_COUNT , HVY_ATOM_COUNT , ROT_BOND_COUNT , TOTAL_HYD , LOGP , TPSA , ENV_HBA_N_OCC_SUM , ENV_HBA_N_OCC_MAX , ENV_HBA_O_OCC_SUM , ENV_HBA_O_OCC_MAX , ENV_HBA_S_OCC_SUM , ENV_HBA_S_OCC_MAX , ENV_HBD_N_OCC_SUM , ENV_HBD_N_OCC_MAX , ENV_HBD_O_OCC_SUM , ENV_HBD_O_OCC_MAX , ENV_HBD_S_OCC_SUM , ENV_HBD_S_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_N_SCORE_SUM , HBD_HBA_N_SCORE_MAX , HBD_HBA_O_SCORE_SUM , HBD_HBA_O_SCORE_MAX , HBD_HBA_S_SCORE_SUM , HBD_HBA_S_SCORE_MAX , HBD_N3_HBA_N_SCORE_SUM , HBD_N3_HBA_N_SCORE_MAX , HBD_N3_HBA_O_SCORE_SUM , HBD_N3_HBA_O_SCORE_MAX , HBD_N3_HBA_S_SCORE_SUM , HBD_N3_HBA_S_SCORE_MAX , HBD_N2_HBA_N_SCORE_SUM , HBD_N2_HBA_N_SCORE_MAX , HBD_N2_HBA_O_SCORE_SUM , HBD_N2_HBA_O_SCORE_MAX , HBD_N2_HBA_S_SCORE_SUM , HBD_N2_HBA_S_SCORE_MAX , HBD_Nar_HBA_N_SCORE_SUM , HBD_Nar_HBA_N_SCORE_MAX , HBD_Nar_HBA_O_SCORE_SUM , HBD_Nar_HBA_O_SCORE_MAX , HBD_Nar_HBA_S_SCORE_SUM , HBD_Nar_HBA_S_SCORE_MAX , HBD_Nam_HBA_N_SCORE_SUM , HBD_Nam_HBA_N_SCORE_MAX , HBD_Nam_HBA_O_SCORE_SUM , HBD_Nam_HBA_O_SCORE_MAX , HBD_Nam_HBA_S_SCORE_SUM , HBD_Nam_HBA_S_SCORE_MAX , HBD_Npl3_HBA_N_SCORE_SUM , HBD_Npl3_HBA_N_SCORE_MAX , HBD_Npl3_HBA_O_SCORE_SUM , HBD_Npl3_HBA_O_SCORE_MAX , HBD_Npl3_HBA_S_SCORE_SUM , HBD_Npl3_HBA_S_SCORE_MAX , HBD_N4_HBA_N_SCORE_SUM , HBD_N4_HBA_N_SCORE_MAX , HBD_N4_HBA_O_SCORE_SUM , HBD_N4_HBA_O_SCORE_MAX , HBD_N4_HBA_S_SCORE_SUM , HBD_N4_HBA_S_SCORE_MAX , HBD_O3_HBA_N_SCORE_SUM , HBD_O3_HBA_N_SCORE_MAX , HBD_O3_HBA_O_SCORE_SUM , HBD_O3_HBA_O_SCORE_MAX , HBD_O3_HBA_S_SCORE_SUM , HBD_O3_HBA_S_SCORE_MAX , HBD_S3_HBA_N_SCORE_SUM , HBD_S3_HBA_N_SCORE_MAX , HBD_S3_HBA_O_SCORE_SUM , HBD_S3_HBA_O_SCORE_MAX , HBD_S3_HBA_S_SCORE_SUM , HBD_S3_HBA_S_SCORE_MAX , HBA_HBD_N_SCORE_SUM , HBA_HBD_N_SCORE_MAX , HBA_HBD_O_SCORE_SUM , HBA_HBD_O_SCORE_MAX , HBA_HBD_S_SCORE_SUM , HBA_HBD_S_SCORE_MAX , HBA_N3_HBD_N_SCORE_SUM , HBA_N3_HBD_N_SCORE_MAX , HBA_N3_HBD_O_SCORE_SUM , HBA_N3_HBD_O_SCORE_MAX , HBA_N3_HBD_S_SCORE_SUM , HBA_N3_HBD_S_SCORE_MAX , HBA_N2_HBD_N_SCORE_SUM , HBA_N2_HBD_N_SCORE_MAX , HBA_N2_HBD_O_SCORE_SUM , HBA_N2_HBD_O_SCORE_MAX , HBA_N2_HBD_S_SCORE_SUM , HBA_N2_HBD_S_SCORE_MAX , HBA_N1_HBD_N_SCORE_SUM , HBA_N1_HBD_N_SCORE_MAX , HBA_N1_HBD_O_SCORE_SUM , HBA_N1_HBD_O_SCORE_MAX , HBA_N1_HBD_S_SCORE_SUM , HBA_N1_HBD_S_SCORE_MAX , HBA_Nar_HBD_N_SCORE_SUM , HBA_Nar_HBD_N_SCORE_MAX , HBA_Nar_HBD_O_SCORE_SUM , HBA_Nar_HBD_O_SCORE_MAX , HBA_Nar_HBD_S_SCORE_SUM , HBA_Nar_HBD_S_SCORE_MAX , HBA_Npl3_HBD_N_SCORE_SUM , HBA_Npl3_HBD_N_SCORE_MAX , HBA_Npl3_HBD_O_SCORE_SUM , HBA_Npl3_HBD_O_SCORE_MAX , HBA_Npl3_HBD_S_SCORE_SUM , HBA_Npl3_HBD_S_SCORE_MAX , HBA_O3_HBD_N_SCORE_SUM , HBA_O3_HBD_N_SCORE_MAX , HBA_O3_HBD_O_SCORE_SUM , HBA_O3_HBD_O_SCORE_MAX , HBA_O3_HBD_S_SCORE_SUM , HBA_O3_HBD_S_SCORE_MAX , HBA_O2_HBD_N_SCORE_SUM , HBA_O2_HBD_N_SCORE_MAX , HBA_O2_HBD_O_SCORE_SUM , HBA_O2_HBD_O_SCORE_MAX , HBA_O2_HBD_S_SCORE_SUM , HBA_O2_HBD_S_SCORE_MAX , HBA_Oco2_HBD_N_SCORE_SUM , HBA_Oco2_HBD_N_SCORE_MAX , HBA_Oco2_HBD_O_SCORE_SUM , HBA_Oco2_HBD_O_SCORE_MAX , HBA_Oco2_HBD_S_SCORE_SUM , HBA_Oco2_HBD_S_SCORE_MAX , HBA_S3_HBD_N_SCORE_SUM , HBA_S3_HBD_N_SCORE_MAX , HBA_S3_HBD_O_SCORE_SUM , HBA_S3_HBD_O_SCORE_MAX , HBA_S3_HBD_S_SCORE_SUM , HBA_S3_HBD_S_SCORE_MAX , HBA_S2_HBD_N_SCORE_SUM , HBA_S2_HBD_N_SCORE_MAX , HBA_S2_HBD_O_SCORE_SUM , HBA_S2_HBD_O_SCORE_MAX , HBA_S2_HBD_S_SCORE_SUM , HBA_S2_HBD_S_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< GRAILXDescriptorCalculator >	SharedPointer

Public Member Functions
	GRAILXDescriptorCalculator ()

	GRAILXDescriptorCalculator (const GRAILXDescriptorCalculator &calc)

	~GRAILXDescriptorCalculator ()

GRAILXDescriptorCalculator &	operator= (const GRAILXDescriptorCalculator &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 = 177

static constexpr std::size_t	LIGAND_DESCRIPTOR_SIZE = 31

Detailed Description

GRAILXDescriptorCalculator.

See also: [GRAIL]

Member Typedef Documentation

◆ SharedPointer

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

Member Enumeration Documentation

◆ ElementIndex

enum CDPL::GRAIL::GRAILXDescriptorCalculator::ElementIndex

Enumerator
PI_COUNT
NI_COUNT
AR_COUNT
H_COUNT
HBD_COUNT
HBA_COUNT
XBD_COUNT
XBA_COUNT
HBD_N3_COUNT
HBD_N2_COUNT
HBD_Nar_COUNT
HBD_Nam_COUNT
HBD_Npl3_COUNT
HBD_N4_COUNT
HBD_O3_COUNT
HBD_S3_COUNT
HBA_N3_COUNT
HBA_N2_COUNT
HBA_N1_COUNT
HBA_Nar_COUNT
HBA_Npl3_COUNT
HBA_O3_COUNT
HBA_O2_COUNT
HBA_Oco2_COUNT
HBA_S3_COUNT
HBA_S2_COUNT
HVY_ATOM_COUNT
ROT_BOND_COUNT
TOTAL_HYD
LOGP
TPSA
ENV_HBA_N_OCC_SUM
ENV_HBA_N_OCC_MAX
ENV_HBA_O_OCC_SUM
ENV_HBA_O_OCC_MAX
ENV_HBA_S_OCC_SUM
ENV_HBA_S_OCC_MAX
ENV_HBD_N_OCC_SUM
ENV_HBD_N_OCC_MAX
ENV_HBD_O_OCC_SUM
ENV_HBD_O_OCC_MAX
ENV_HBD_S_OCC_SUM
ENV_HBD_S_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_N_SCORE_SUM
HBD_HBA_N_SCORE_MAX
HBD_HBA_O_SCORE_SUM
HBD_HBA_O_SCORE_MAX
HBD_HBA_S_SCORE_SUM
HBD_HBA_S_SCORE_MAX
HBD_N3_HBA_N_SCORE_SUM
HBD_N3_HBA_N_SCORE_MAX
HBD_N3_HBA_O_SCORE_SUM
HBD_N3_HBA_O_SCORE_MAX
HBD_N3_HBA_S_SCORE_SUM
HBD_N3_HBA_S_SCORE_MAX
HBD_N2_HBA_N_SCORE_SUM
HBD_N2_HBA_N_SCORE_MAX
HBD_N2_HBA_O_SCORE_SUM
HBD_N2_HBA_O_SCORE_MAX
HBD_N2_HBA_S_SCORE_SUM
HBD_N2_HBA_S_SCORE_MAX
HBD_Nar_HBA_N_SCORE_SUM
HBD_Nar_HBA_N_SCORE_MAX
HBD_Nar_HBA_O_SCORE_SUM
HBD_Nar_HBA_O_SCORE_MAX
HBD_Nar_HBA_S_SCORE_SUM
HBD_Nar_HBA_S_SCORE_MAX
HBD_Nam_HBA_N_SCORE_SUM
HBD_Nam_HBA_N_SCORE_MAX
HBD_Nam_HBA_O_SCORE_SUM
HBD_Nam_HBA_O_SCORE_MAX
HBD_Nam_HBA_S_SCORE_SUM
HBD_Nam_HBA_S_SCORE_MAX
HBD_Npl3_HBA_N_SCORE_SUM
HBD_Npl3_HBA_N_SCORE_MAX
HBD_Npl3_HBA_O_SCORE_SUM
HBD_Npl3_HBA_O_SCORE_MAX
HBD_Npl3_HBA_S_SCORE_SUM
HBD_Npl3_HBA_S_SCORE_MAX
HBD_N4_HBA_N_SCORE_SUM
HBD_N4_HBA_N_SCORE_MAX
HBD_N4_HBA_O_SCORE_SUM
HBD_N4_HBA_O_SCORE_MAX
HBD_N4_HBA_S_SCORE_SUM
HBD_N4_HBA_S_SCORE_MAX
HBD_O3_HBA_N_SCORE_SUM
HBD_O3_HBA_N_SCORE_MAX
HBD_O3_HBA_O_SCORE_SUM
HBD_O3_HBA_O_SCORE_MAX
HBD_O3_HBA_S_SCORE_SUM
HBD_O3_HBA_S_SCORE_MAX
HBD_S3_HBA_N_SCORE_SUM
HBD_S3_HBA_N_SCORE_MAX
HBD_S3_HBA_O_SCORE_SUM
HBD_S3_HBA_O_SCORE_MAX
HBD_S3_HBA_S_SCORE_SUM
HBD_S3_HBA_S_SCORE_MAX
HBA_HBD_N_SCORE_SUM
HBA_HBD_N_SCORE_MAX
HBA_HBD_O_SCORE_SUM
HBA_HBD_O_SCORE_MAX
HBA_HBD_S_SCORE_SUM
HBA_HBD_S_SCORE_MAX
HBA_N3_HBD_N_SCORE_SUM
HBA_N3_HBD_N_SCORE_MAX
HBA_N3_HBD_O_SCORE_SUM
HBA_N3_HBD_O_SCORE_MAX
HBA_N3_HBD_S_SCORE_SUM
HBA_N3_HBD_S_SCORE_MAX
HBA_N2_HBD_N_SCORE_SUM
HBA_N2_HBD_N_SCORE_MAX
HBA_N2_HBD_O_SCORE_SUM
HBA_N2_HBD_O_SCORE_MAX
HBA_N2_HBD_S_SCORE_SUM
HBA_N2_HBD_S_SCORE_MAX
HBA_N1_HBD_N_SCORE_SUM
HBA_N1_HBD_N_SCORE_MAX
HBA_N1_HBD_O_SCORE_SUM
HBA_N1_HBD_O_SCORE_MAX
HBA_N1_HBD_S_SCORE_SUM
HBA_N1_HBD_S_SCORE_MAX
HBA_Nar_HBD_N_SCORE_SUM
HBA_Nar_HBD_N_SCORE_MAX
HBA_Nar_HBD_O_SCORE_SUM
HBA_Nar_HBD_O_SCORE_MAX
HBA_Nar_HBD_S_SCORE_SUM
HBA_Nar_HBD_S_SCORE_MAX
HBA_Npl3_HBD_N_SCORE_SUM
HBA_Npl3_HBD_N_SCORE_MAX
HBA_Npl3_HBD_O_SCORE_SUM
HBA_Npl3_HBD_O_SCORE_MAX
HBA_Npl3_HBD_S_SCORE_SUM
HBA_Npl3_HBD_S_SCORE_MAX
HBA_O3_HBD_N_SCORE_SUM
HBA_O3_HBD_N_SCORE_MAX
HBA_O3_HBD_O_SCORE_SUM
HBA_O3_HBD_O_SCORE_MAX
HBA_O3_HBD_S_SCORE_SUM
HBA_O3_HBD_S_SCORE_MAX
HBA_O2_HBD_N_SCORE_SUM
HBA_O2_HBD_N_SCORE_MAX
HBA_O2_HBD_O_SCORE_SUM
HBA_O2_HBD_O_SCORE_MAX
HBA_O2_HBD_S_SCORE_SUM
HBA_O2_HBD_S_SCORE_MAX
HBA_Oco2_HBD_N_SCORE_SUM
HBA_Oco2_HBD_N_SCORE_MAX
HBA_Oco2_HBD_O_SCORE_SUM
HBA_Oco2_HBD_O_SCORE_MAX
HBA_Oco2_HBD_S_SCORE_SUM
HBA_Oco2_HBD_S_SCORE_MAX
HBA_S3_HBD_N_SCORE_SUM
HBA_S3_HBD_N_SCORE_MAX
HBA_S3_HBD_O_SCORE_SUM
HBA_S3_HBD_O_SCORE_MAX
HBA_S3_HBD_S_SCORE_SUM
HBA_S3_HBD_S_SCORE_MAX
HBA_S2_HBD_N_SCORE_SUM
HBA_S2_HBD_N_SCORE_MAX
HBA_S2_HBD_O_SCORE_SUM
HBA_S2_HBD_O_SCORE_MAX
HBA_S2_HBD_S_SCORE_SUM
HBA_S2_HBD_S_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

◆ GRAILXDescriptorCalculator() [1/2]

CDPL::GRAIL::GRAILXDescriptorCalculator::GRAILXDescriptorCalculator ( )

◆ GRAILXDescriptorCalculator() [2/2]

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

◆ ~GRAILXDescriptorCalculator()

CDPL::GRAIL::GRAILXDescriptorCalculator::~GRAILXDescriptorCalculator ( )

Member Function Documentation

◆ operator=()

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

◆ initTargetData()

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

◆ initLigandData()

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

◆ calculate()

void CDPL::GRAIL::GRAILXDescriptorCalculator::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::GRAILXDescriptorCalculator::TOTAL_DESCRIPTOR_SIZE = 177

staticconstexpr

◆ LIGAND_DESCRIPTOR_SIZE

constexpr std::size_t CDPL::GRAIL::GRAILXDescriptorCalculator::LIGAND_DESCRIPTOR_SIZE = 31