Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | Static Public Attributes | List of all members
CDPL::GRAIL::GRAILDescriptorCalculator Class Reference

GRAILDescriptorCalculator. More...

#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< GRAILDescriptorCalculatorSharedPointer
 

Public Member Functions

 GRAILDescriptorCalculator ()
 
 GRAILDescriptorCalculator (const GRAILDescriptorCalculator &calc)
 
 ~GRAILDescriptorCalculator ()
 
GRAILDescriptorCalculatoroperator= (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

Member Enumeration Documentation

◆ 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
staticconstexpr

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