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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_GRAIL_GRAILXDESCRIPTORCALCULATOR_HPP
30 #define CDPL_GRAIL_GRAILXDESCRIPTORCALCULATOR_HPP
53 class GRAILDescriptorCalculatorImpl;
63 static constexpr std::size_t TOTAL_DESCRIPTOR_SIZE = 177;
64 static constexpr std::size_t LIGAND_DESCRIPTOR_SIZE = 31;
259 bool tgt_env_changed =
true);
266 void initCalculatorImpl();
268 typedef std::unique_ptr<GRAILDescriptorCalculatorImpl> ImplementationPointer;
270 ImplementationPointer impl;
275 #endif // CDPL_GRAIL_GRAILXDESCRIPTORCALCULATOR_HPP
@ HBD_N2_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:136
@ HBA_N3_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:184
@ PI_AR_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:114
ElementIndex
Definition: GRAILXDescriptorCalculator.hpp:69
~GRAILXDescriptorCalculator()
@ HBA_O2_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:218
@ XBA_COUNT
Definition: GRAILXDescriptorCalculator.hpp:78
@ ROT_BOND_COUNT
Definition: GRAILXDescriptorCalculator.hpp:98
@ HBA_N3_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:182
@ HBA_S3_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:233
@ HBD_Npl3_COUNT
Definition: GRAILXDescriptorCalculator.hpp:83
@ HBA_N2_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:192
@ XBD_XBA_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:242
@ ES_ENERGY_SQRD_DIST
Definition: GRAILXDescriptorCalculator.hpp:245
@ HBA_N1_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:196
@ HBD_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:124
@ HBA_N3_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:185
@ HBA_N1_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:194
void initLigandData(const Chem::MolecularGraph &ligand)
@ ES_ENERGY
Definition: GRAILXDescriptorCalculator.hpp:244
Definition of the class CDPL::Math::VectorArray.
@ HBD_N3_COUNT
Definition: GRAILXDescriptorCalculator.hpp:79
@ HBD_Nar_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:144
@ HBD_N4_COUNT
Definition: GRAILXDescriptorCalculator.hpp:84
@ TPSA
Definition: GRAILXDescriptorCalculator.hpp:101
@ HBA_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:181
@ HBD_N3_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:131
@ ENV_HBD_O_OCC_SUM
Definition: GRAILXDescriptorCalculator.hpp:110
@ HBA_S3_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:234
GRAILXDescriptorCalculator()
@ HBD_O3_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:166
@ HBA_Npl3_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:208
@ HBA_N2_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:188
@ HBA_Oco2_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:224
@ HBD_N4_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:158
@ ENV_HBA_O_OCC_MAX
Definition: GRAILXDescriptorCalculator.hpp:105
@ HBD_Npl3_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:152
void calculate(const Math::Vector3DArray &atom_coords, Math::DVector &descr, bool update_lig_part=true)
@ LOGP
Definition: GRAILXDescriptorCalculator.hpp:100
@ HBA_Nar_COUNT
Definition: GRAILXDescriptorCalculator.hpp:90
@ HBD_Nam_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:150
@ HBA_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:180
@ HBD_N3_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:130
@ HBD_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:123
@ HBA_N2_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:191
@ XBD_XBA_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:243
@ HBD_Nar_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:141
@ HBA_N2_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:190
@ HBA_N1_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:198
@ HBA_O3_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:212
@ HBA_N2_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:189
@ HBA_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:176
@ HBD_Nam_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:151
@ HBD_N4_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:159
@ HBD_Npl3_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:156
@ VDW_ENERGY_ATT
Definition: GRAILXDescriptorCalculator.hpp:246
@ AR_COUNT
Definition: GRAILXDescriptorCalculator.hpp:73
@ HBA_S3_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:232
@ HBD_S3_COUNT
Definition: GRAILXDescriptorCalculator.hpp:86
@ HBA_N3_COUNT
Definition: GRAILXDescriptorCalculator.hpp:87
@ ENV_HBD_O_OCC_MAX
Definition: GRAILXDescriptorCalculator.hpp:111
@ HBA_Oco2_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:227
@ PI_AR_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:115
@ AR_AR_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:121
@ HBA_O2_COUNT
Definition: GRAILXDescriptorCalculator.hpp:93
@ HBA_Oco2_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:228
@ HBA_S2_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:239
@ HBD_N4_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:160
@ HBA_Npl3_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:206
@ HBD_S3_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:171
@ HBD_Npl3_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:153
@ HBA_S2_COUNT
Definition: GRAILXDescriptorCalculator.hpp:96
@ HBD_S3_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:175
@ HBD_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:127
@ HBA_S2_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:236
@ HBA_N3_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:186
@ HBD_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:126
@ HBA_N3_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:187
@ ENV_HBA_N_OCC_SUM
Definition: GRAILXDescriptorCalculator.hpp:102
@ HBA_Npl3_COUNT
Definition: GRAILXDescriptorCalculator.hpp:91
@ ENV_HBA_S_OCC_MAX
Definition: GRAILXDescriptorCalculator.hpp:107
@ HBA_Npl3_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:211
@ HBA_Npl3_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:210
MolecularGraph.
Definition: MolecularGraph.hpp:52
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
@ HBA_N2_COUNT
Definition: GRAILXDescriptorCalculator.hpp:88
@ HBD_N2_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:137
@ HBD_COUNT
Definition: GRAILXDescriptorCalculator.hpp:75
@ TOTAL_HYD
Definition: GRAILXDescriptorCalculator.hpp:99
@ HBD_S3_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:174
@ ENV_HBD_S_OCC_SUM
Definition: GRAILXDescriptorCalculator.hpp:112
@ HBD_Nam_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:147
@ HBA_Npl3_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:207
@ HBA_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:177
@ HBD_O3_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:169
@ HBA_Nar_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:204
@ HBA_O3_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:215
@ HBD_Nar_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:142
@ HBD_N2_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:135
@ HBD_N3_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:129
@ H_COUNT
Definition: GRAILXDescriptorCalculator.hpp:74
@ HBA_S3_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:231
@ HBA_O2_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:220
@ ENV_HBD_S_OCC_MAX
Definition: GRAILXDescriptorCalculator.hpp:113
@ HBD_O3_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:165
@ HBA_S3_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:235
@ HBA_O3_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:214
@ HBA_Nar_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:202
@ HBA_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:179
GRAILXDescriptorCalculator.
Definition: GRAILXDescriptorCalculator.hpp:60
@ HBA_S3_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:230
@ AR_PI_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:116
@ ENV_HBD_N_OCC_MAX
Definition: GRAILXDescriptorCalculator.hpp:109
@ HBD_S3_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:172
@ HBD_N2_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:134
@ HBD_O3_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:167
@ HBD_N2_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:139
@ HBD_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:125
@ HBA_S2_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:241
@ HVY_ATOM_COUNT
Definition: GRAILXDescriptorCalculator.hpp:97
@ HBA_Npl3_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:209
@ HBD_Nar_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:143
@ HBD_Npl3_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:155
Definition of the preprocessor macro CDPL_GRAIL_API.
@ ENV_HBA_N_OCC_MAX
Definition: GRAILXDescriptorCalculator.hpp:103
@ HBA_S2_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:240
@ HBA_N1_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:197
@ HBA_Oco2_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:229
@ HBA_Oco2_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:226
std::function< const Math::Vector3D &(const Chem::Atom &)> Atom3DCoordinatesFunction
A generic wrapper class used to store a user-defined Chem::Atom 3D-coordinates function.
Definition: Atom3DCoordinatesFunction.hpp:43
@ HBA_Oco2_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:225
@ HBD_Npl3_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:157
@ XBD_COUNT
Definition: GRAILXDescriptorCalculator.hpp:77
@ H_H_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:118
@ HBD_Npl3_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:154
@ HBA_N2_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:193
@ AR_PI_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:117
@ HBA_N1_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:195
@ HBD_N4_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:162
@ HBA_O3_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:213
@ HBD_O3_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:164
@ HBA_Nar_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:201
The namespace of the Chemical Data Processing Library.
@ HBD_Nar_COUNT
Definition: GRAILXDescriptorCalculator.hpp:81
@ HBA_O3_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:217
@ HBD_Nam_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:146
@ HBD_S3_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:173
@ ENV_HBD_N_OCC_SUM
Definition: GRAILXDescriptorCalculator.hpp:108
@ HBD_N3_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:132
@ HBA_N1_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:199
@ HBA_COUNT
Definition: GRAILXDescriptorCalculator.hpp:76
@ AR_AR_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:120
@ HBD_N2_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:138
@ HBD_O3_COUNT
Definition: GRAILXDescriptorCalculator.hpp:85
@ HBD_Nam_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:148
@ HBD_N3_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:128
@ PI_COUNT
Definition: GRAILXDescriptorCalculator.hpp:71
@ NI_COUNT
Definition: GRAILXDescriptorCalculator.hpp:72
@ HBA_N3_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:183
@ HBD_Nam_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:149
GRAILXDescriptorCalculator & operator=(const GRAILXDescriptorCalculator &calc)
@ HBA_O2_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:221
@ ENV_HBA_S_OCC_SUM
Definition: GRAILXDescriptorCalculator.hpp:106
@ HBD_N3_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:133
@ HBA_Nar_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:200
@ ENV_HBA_O_OCC_SUM
Definition: GRAILXDescriptorCalculator.hpp:104
@ HBA_Nar_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:203
@ HBA_O2_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:219
GRAILXDescriptorCalculator(const GRAILXDescriptorCalculator &calc)
@ HBD_N4_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:161
#define CDPL_GRAIL_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
@ HBD_N2_COUNT
Definition: GRAILXDescriptorCalculator.hpp:80
@ HBA_S3_COUNT
Definition: GRAILXDescriptorCalculator.hpp:95
@ HBA_S2_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:238
std::shared_ptr< GRAILXDescriptorCalculator > SharedPointer
Definition: GRAILXDescriptorCalculator.hpp:66
void initTargetData(const Chem::MolecularGraph &tgt_env, const Chem::Atom3DCoordinatesFunction &coords_func, bool tgt_env_changed=true)
@ HBD_Nar_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:140
@ HBA_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:178
@ HBD_Nam_COUNT
Definition: GRAILXDescriptorCalculator.hpp:82
@ HBA_Nar_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:205
@ HBD_Nar_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:145
@ H_H_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:119
@ HBD_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:122
@ HBD_N4_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:163
@ HBA_S2_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:237
@ HBD_O3_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:168
Definition of vector data types.
@ HBA_O2_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:222
@ HBD_S3_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:170
@ HBA_O3_COUNT
Definition: GRAILXDescriptorCalculator.hpp:92
@ HBA_O2_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:223
@ HBA_N1_COUNT
Definition: GRAILXDescriptorCalculator.hpp:89
@ HBA_O3_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:216
@ HBA_Oco2_COUNT
Definition: GRAILXDescriptorCalculator.hpp:94