GRAILXDescriptorCalculator.
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#include <GRAILXDescriptorCalculator.hpp>
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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
} |
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typedef std::shared_ptr< GRAILXDescriptorCalculator > | 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 | |
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 | |
◆ GRAILXDescriptorCalculator() [1/2]
CDPL::GRAIL::GRAILXDescriptorCalculator::GRAILXDescriptorCalculator |
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◆ GRAILXDescriptorCalculator() [2/2]
◆ ~GRAILXDescriptorCalculator()
CDPL::GRAIL::GRAILXDescriptorCalculator::~GRAILXDescriptorCalculator |
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◆ operator=()
◆ initTargetData()
◆ initLigandData()
◆ calculate()
◆ TOTAL_DESCRIPTOR_SIZE
constexpr std::size_t CDPL::GRAIL::GRAILXDescriptorCalculator::TOTAL_DESCRIPTOR_SIZE = 177 |
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staticconstexpr |
◆ LIGAND_DESCRIPTOR_SIZE
constexpr std::size_t CDPL::GRAIL::GRAILXDescriptorCalculator::LIGAND_DESCRIPTOR_SIZE = 31 |
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staticconstexpr |
The documentation for this class was generated from the following file: