Chemical Data Processing Library C++ API - Version 1.1.1
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CDPL::GRAIL::GRAILXDescriptorCalculator Class Reference

GRAILXDescriptorCalculator. More...

#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
staticconstexpr
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