GRAILDescriptorCalculator.
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#include <GRAILDescriptorCalculator.hpp>
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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
} |
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typedef std::shared_ptr< GRAILDescriptorCalculator > | SharedPointer |
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◆ SharedPointer
◆ ElementIndex
Enumerator |
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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 | |
◆ GRAILDescriptorCalculator() [1/2]
CDPL::GRAIL::GRAILDescriptorCalculator::GRAILDescriptorCalculator |
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◆ GRAILDescriptorCalculator() [2/2]
◆ ~GRAILDescriptorCalculator()
CDPL::GRAIL::GRAILDescriptorCalculator::~GRAILDescriptorCalculator |
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◆ operator=()
◆ initTargetData()
◆ initLigandData()
◆ calculate()
◆ TOTAL_DESCRIPTOR_SIZE
constexpr std::size_t CDPL::GRAIL::GRAILDescriptorCalculator::TOTAL_DESCRIPTOR_SIZE = 35 |
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staticconstexpr |
◆ LIGAND_DESCRIPTOR_SIZE
constexpr std::size_t CDPL::GRAIL::GRAILDescriptorCalculator::LIGAND_DESCRIPTOR_SIZE = 13 |
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staticconstexpr |
The documentation for this class was generated from the following file: