| AR_AR_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| AR_AR_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| AR_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| AR_PI_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| AR_PI_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| calculate(const Math::Vector3DArray &atom_coords, Math::DVector &descr, bool update_lig_part=true) | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| ElementIndex enum name | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| ENV_HBA_N_OCC_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| ENV_HBA_N_OCC_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| ENV_HBA_O_OCC_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| ENV_HBA_O_OCC_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| ENV_HBA_S_OCC_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| ENV_HBA_S_OCC_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| ENV_HBD_N_OCC_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| ENV_HBD_N_OCC_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| ENV_HBD_O_OCC_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| ENV_HBD_O_OCC_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| ENV_HBD_S_OCC_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| ENV_HBD_S_OCC_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| ES_ENERGY enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| ES_ENERGY_SQRD_DIST enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| GRAILXDescriptorCalculator() | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| GRAILXDescriptorCalculator(const GRAILXDescriptorCalculator &calc) | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| H_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| H_H_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| H_H_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_HBD_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_HBD_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_HBD_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_HBD_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_HBD_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_HBD_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N1_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N1_HBD_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N1_HBD_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N1_HBD_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N1_HBD_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N1_HBD_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N1_HBD_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N2_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N2_HBD_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N2_HBD_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N2_HBD_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N2_HBD_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N2_HBD_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N2_HBD_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N3_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N3_HBD_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N3_HBD_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N3_HBD_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N3_HBD_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N3_HBD_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_N3_HBD_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Nar_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Nar_HBD_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Nar_HBD_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Nar_HBD_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Nar_HBD_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Nar_HBD_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Nar_HBD_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Npl3_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Npl3_HBD_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Npl3_HBD_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Npl3_HBD_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Npl3_HBD_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Npl3_HBD_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Npl3_HBD_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_O2_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_O2_HBD_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_O2_HBD_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_O2_HBD_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_O2_HBD_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_O2_HBD_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_O2_HBD_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_O3_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_O3_HBD_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_O3_HBD_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_O3_HBD_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_O3_HBD_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_O3_HBD_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_O3_HBD_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Oco2_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Oco2_HBD_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Oco2_HBD_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Oco2_HBD_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Oco2_HBD_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Oco2_HBD_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_Oco2_HBD_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_S2_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_S2_HBD_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_S2_HBD_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_S2_HBD_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_S2_HBD_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_S2_HBD_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_S2_HBD_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_S3_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_S3_HBD_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_S3_HBD_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_S3_HBD_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_S3_HBD_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_S3_HBD_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBA_S3_HBD_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_HBA_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_HBA_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_HBA_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_HBA_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_HBA_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_HBA_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N2_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N2_HBA_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N2_HBA_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N2_HBA_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N2_HBA_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N2_HBA_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N2_HBA_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N3_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N3_HBA_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N3_HBA_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N3_HBA_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N3_HBA_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N3_HBA_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N3_HBA_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N4_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N4_HBA_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N4_HBA_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N4_HBA_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N4_HBA_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N4_HBA_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_N4_HBA_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Nam_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Nam_HBA_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Nam_HBA_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Nam_HBA_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Nam_HBA_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Nam_HBA_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Nam_HBA_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Nar_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Nar_HBA_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Nar_HBA_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Nar_HBA_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Nar_HBA_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Nar_HBA_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Nar_HBA_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Npl3_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Npl3_HBA_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Npl3_HBA_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Npl3_HBA_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Npl3_HBA_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Npl3_HBA_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_Npl3_HBA_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_O3_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_O3_HBA_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_O3_HBA_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_O3_HBA_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_O3_HBA_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_O3_HBA_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_O3_HBA_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_S3_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_S3_HBA_N_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_S3_HBA_N_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_S3_HBA_O_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_S3_HBA_O_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_S3_HBA_S_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HBD_S3_HBA_S_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| HVY_ATOM_COUNT enum value | CDPL::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_SIZE | CDPL::GRAIL::GRAILXDescriptorCalculator | static |
| LOGP enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| NI_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| operator=(const GRAILXDescriptorCalculator &calc) | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| PI_AR_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| PI_AR_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| PI_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| ROT_BOND_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| SharedPointer typedef | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| TOTAL_DESCRIPTOR_SIZE | CDPL::GRAIL::GRAILXDescriptorCalculator | static |
| TOTAL_HYD enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| TPSA enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| VDW_ENERGY_ATT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| VDW_ENERGY_REP enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| XBA_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| XBD_COUNT enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| XBD_XBA_SCORE_MAX enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| XBD_XBA_SCORE_SUM enum value | CDPL::GRAIL::GRAILXDescriptorCalculator | |
| ~GRAILXDescriptorCalculator() | CDPL::GRAIL::GRAILXDescriptorCalculator | |
1.8.20