Chemical Data Processing Library C++ API - Version 1.2.0
CDPL::GRAIL::GRAILXDescriptorCalculator Member List

This is the complete list of members for CDPL::GRAIL::GRAILXDescriptorCalculator, including all inherited members.

AR_AR_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
AR_AR_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
AR_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
AR_PI_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
AR_PI_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
calculate(const Math::Vector3DArray &atom_coords, Math::DVector &descr, bool update_lig_part=true)CDPL::GRAIL::GRAILXDescriptorCalculator
ElementIndex enum nameCDPL::GRAIL::GRAILXDescriptorCalculator
ENV_HBA_N_OCC_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
ENV_HBA_N_OCC_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
ENV_HBA_O_OCC_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
ENV_HBA_O_OCC_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
ENV_HBA_S_OCC_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
ENV_HBA_S_OCC_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
ENV_HBD_N_OCC_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
ENV_HBD_N_OCC_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
ENV_HBD_O_OCC_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
ENV_HBD_O_OCC_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
ENV_HBD_S_OCC_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
ENV_HBD_S_OCC_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
ES_ENERGY enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
ES_ENERGY_SQRD_DIST enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
GRAILXDescriptorCalculator()CDPL::GRAIL::GRAILXDescriptorCalculator
GRAILXDescriptorCalculator(const GRAILXDescriptorCalculator &calc)CDPL::GRAIL::GRAILXDescriptorCalculator
H_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
H_H_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
H_H_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_HBD_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_HBD_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_HBD_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_HBD_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_HBD_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_HBD_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N1_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N1_HBD_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N1_HBD_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N1_HBD_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N1_HBD_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N1_HBD_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N1_HBD_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N2_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N2_HBD_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N2_HBD_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N2_HBD_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N2_HBD_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N2_HBD_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N2_HBD_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N3_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N3_HBD_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N3_HBD_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N3_HBD_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N3_HBD_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N3_HBD_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_N3_HBD_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Nar_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Nar_HBD_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Nar_HBD_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Nar_HBD_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Nar_HBD_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Nar_HBD_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Nar_HBD_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Npl3_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Npl3_HBD_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Npl3_HBD_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Npl3_HBD_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Npl3_HBD_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Npl3_HBD_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Npl3_HBD_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_O2_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_O2_HBD_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_O2_HBD_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_O2_HBD_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_O2_HBD_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_O2_HBD_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_O2_HBD_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_O3_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_O3_HBD_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_O3_HBD_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_O3_HBD_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_O3_HBD_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_O3_HBD_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_O3_HBD_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Oco2_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Oco2_HBD_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Oco2_HBD_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Oco2_HBD_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Oco2_HBD_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Oco2_HBD_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_Oco2_HBD_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_S2_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_S2_HBD_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_S2_HBD_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_S2_HBD_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_S2_HBD_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_S2_HBD_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_S2_HBD_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_S3_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_S3_HBD_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_S3_HBD_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_S3_HBD_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_S3_HBD_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_S3_HBD_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBA_S3_HBD_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_HBA_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_HBA_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_HBA_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_HBA_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_HBA_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_HBA_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N2_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N2_HBA_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N2_HBA_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N2_HBA_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N2_HBA_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N2_HBA_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N2_HBA_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N3_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N3_HBA_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N3_HBA_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N3_HBA_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N3_HBA_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N3_HBA_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N3_HBA_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N4_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N4_HBA_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N4_HBA_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N4_HBA_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N4_HBA_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N4_HBA_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_N4_HBA_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Nam_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Nam_HBA_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Nam_HBA_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Nam_HBA_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Nam_HBA_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Nam_HBA_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Nam_HBA_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Nar_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Nar_HBA_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Nar_HBA_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Nar_HBA_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Nar_HBA_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Nar_HBA_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Nar_HBA_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Npl3_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Npl3_HBA_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Npl3_HBA_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Npl3_HBA_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Npl3_HBA_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Npl3_HBA_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_Npl3_HBA_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_O3_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_O3_HBA_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_O3_HBA_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_O3_HBA_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_O3_HBA_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_O3_HBA_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_O3_HBA_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_S3_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_S3_HBA_N_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_S3_HBA_N_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_S3_HBA_O_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_S3_HBA_O_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_S3_HBA_S_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HBD_S3_HBA_S_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
HVY_ATOM_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
initLigandData(const Chem::MolecularGraph &ligand)CDPL::GRAIL::GRAILXDescriptorCalculator
initTargetData(const Chem::MolecularGraph &tgt_env, const Chem::Atom3DCoordinatesFunction &coords_func, bool tgt_env_changed=true)CDPL::GRAIL::GRAILXDescriptorCalculator
LIGAND_DESCRIPTOR_SIZECDPL::GRAIL::GRAILXDescriptorCalculatorstatic
LOGP enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
NI_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
operator=(const GRAILXDescriptorCalculator &calc)CDPL::GRAIL::GRAILXDescriptorCalculator
PI_AR_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
PI_AR_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
PI_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
ROT_BOND_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
SharedPointer typedefCDPL::GRAIL::GRAILXDescriptorCalculator
TOTAL_DESCRIPTOR_SIZECDPL::GRAIL::GRAILXDescriptorCalculatorstatic
TOTAL_HYD enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
TPSA enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
VDW_ENERGY_ATT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
VDW_ENERGY_REP enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
XBA_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
XBD_COUNT enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
XBD_XBA_SCORE_MAX enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
XBD_XBA_SCORE_SUM enum valueCDPL::GRAIL::GRAILXDescriptorCalculator
~GRAILXDescriptorCalculator()CDPL::GRAIL::GRAILXDescriptorCalculator
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