Chemical Data Processing Library C++ API - Version 1.1.1
GRAILXDescriptorCalculator.hpp
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1 /*
2  * GRAILXDescriptorCalculator.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_GRAIL_GRAILXDESCRIPTORCALCULATOR_HPP
30 #define CDPL_GRAIL_GRAILXDESCRIPTORCALCULATOR_HPP
31 
32 #include <cstddef>
33 #include <memory>
34 
35 #include "CDPL/GRAIL/APIPrefix.hpp"
38 #include "CDPL/Math/Vector.hpp"
39 
40 
41 namespace CDPL
42 {
43 
44  namespace Chem
45  {
46 
47  class MolecularGraph;
48  }
49 
50  namespace GRAIL
51  {
52 
53  class GRAILDescriptorCalculatorImpl;
54 
60  {
61 
62  public:
63  static constexpr std::size_t TOTAL_DESCRIPTOR_SIZE = 177;
64  static constexpr std::size_t LIGAND_DESCRIPTOR_SIZE = 31;
65 
66  typedef std::shared_ptr<GRAILXDescriptorCalculator> SharedPointer;
67 
69  {
70 
247  VDW_ENERGY_REP
248  };
249 
251 
253 
255 
257 
258  void initTargetData(const Chem::MolecularGraph& tgt_env, const Chem::Atom3DCoordinatesFunction& coords_func,
259  bool tgt_env_changed = true);
260 
262 
263  void calculate(const Math::Vector3DArray& atom_coords, Math::DVector& descr, bool update_lig_part = true);
264 
265  private:
266  void initCalculatorImpl();
267 
268  typedef std::unique_ptr<GRAILDescriptorCalculatorImpl> ImplementationPointer;
269 
270  ImplementationPointer impl;
271  };
272  } // namespace GRAIL
273 } // namespace CDPL
274 
275 #endif // CDPL_GRAIL_GRAILXDESCRIPTORCALCULATOR_HPP
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N2_HBA_O_SCORE_SUM
@ HBD_N2_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:136
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N3_HBD_O_SCORE_SUM
@ HBA_N3_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:184
CDPL::GRAIL::GRAILXDescriptorCalculator::PI_AR_SCORE_SUM
@ PI_AR_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:114
CDPL::Math::Vector< double >
CDPL::GRAIL::GRAILXDescriptorCalculator::ElementIndex
ElementIndex
Definition: GRAILXDescriptorCalculator.hpp:69
CDPL::GRAIL::GRAILXDescriptorCalculator::~GRAILXDescriptorCalculator
~GRAILXDescriptorCalculator()
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_O2_HBD_N_SCORE_SUM
@ HBA_O2_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:218
CDPL::GRAIL::GRAILXDescriptorCalculator::XBA_COUNT
@ XBA_COUNT
Definition: GRAILXDescriptorCalculator.hpp:78
CDPL::GRAIL::GRAILXDescriptorCalculator::ROT_BOND_COUNT
@ ROT_BOND_COUNT
Definition: GRAILXDescriptorCalculator.hpp:98
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N3_HBD_N_SCORE_SUM
@ HBA_N3_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:182
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_S3_HBD_O_SCORE_MAX
@ HBA_S3_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:233
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Npl3_COUNT
@ HBD_Npl3_COUNT
Definition: GRAILXDescriptorCalculator.hpp:83
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N2_HBD_S_SCORE_SUM
@ HBA_N2_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:192
CDPL::GRAIL::GRAILXDescriptorCalculator::XBD_XBA_SCORE_SUM
@ XBD_XBA_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:242
CDPL::GRAIL::GRAILXDescriptorCalculator::ES_ENERGY_SQRD_DIST
@ ES_ENERGY_SQRD_DIST
Definition: GRAILXDescriptorCalculator.hpp:245
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N1_HBD_O_SCORE_SUM
@ HBA_N1_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:196
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_HBA_O_SCORE_SUM
@ HBD_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:124
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N3_HBD_O_SCORE_MAX
@ HBA_N3_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:185
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N1_HBD_N_SCORE_SUM
@ HBA_N1_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:194
CDPL::GRAIL::GRAILXDescriptorCalculator::initLigandData
void initLigandData(const Chem::MolecularGraph &ligand)
CDPL::GRAIL::GRAILXDescriptorCalculator::ES_ENERGY
@ ES_ENERGY
Definition: GRAILXDescriptorCalculator.hpp:244
VectorArray.hpp
Definition of the class CDPL::Math::VectorArray.
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N3_COUNT
@ HBD_N3_COUNT
Definition: GRAILXDescriptorCalculator.hpp:79
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Nar_HBA_S_SCORE_SUM
@ HBD_Nar_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:144
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N4_COUNT
@ HBD_N4_COUNT
Definition: GRAILXDescriptorCalculator.hpp:84
CDPL::GRAIL::GRAILXDescriptorCalculator::TPSA
@ TPSA
Definition: GRAILXDescriptorCalculator.hpp:101
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_HBD_S_SCORE_MAX
@ HBA_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:181
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N3_HBA_O_SCORE_MAX
@ HBD_N3_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:131
CDPL::GRAIL::GRAILXDescriptorCalculator::ENV_HBD_O_OCC_SUM
@ ENV_HBD_O_OCC_SUM
Definition: GRAILXDescriptorCalculator.hpp:110
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_S3_HBD_S_SCORE_SUM
@ HBA_S3_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:234
CDPL::GRAIL::GRAILXDescriptorCalculator::GRAILXDescriptorCalculator
GRAILXDescriptorCalculator()
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_O3_HBA_O_SCORE_SUM
@ HBD_O3_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:166
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Npl3_HBD_O_SCORE_SUM
@ HBA_Npl3_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:208
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N2_HBD_N_SCORE_SUM
@ HBA_N2_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:188
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Oco2_HBD_N_SCORE_SUM
@ HBA_Oco2_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:224
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N4_HBA_N_SCORE_SUM
@ HBD_N4_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:158
CDPL::GRAIL::GRAILXDescriptorCalculator::ENV_HBA_O_OCC_MAX
@ ENV_HBA_O_OCC_MAX
Definition: GRAILXDescriptorCalculator.hpp:105
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Npl3_HBA_N_SCORE_SUM
@ HBD_Npl3_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:152
CDPL::GRAIL::GRAILXDescriptorCalculator::calculate
void calculate(const Math::Vector3DArray &atom_coords, Math::DVector &descr, bool update_lig_part=true)
CDPL::GRAIL::GRAILXDescriptorCalculator::LOGP
@ LOGP
Definition: GRAILXDescriptorCalculator.hpp:100
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Nar_COUNT
@ HBA_Nar_COUNT
Definition: GRAILXDescriptorCalculator.hpp:90
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Nam_HBA_S_SCORE_SUM
@ HBD_Nam_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:150
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_HBD_S_SCORE_SUM
@ HBA_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:180
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N3_HBA_O_SCORE_SUM
@ HBD_N3_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:130
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_HBA_N_SCORE_MAX
@ HBD_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:123
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N2_HBD_O_SCORE_MAX
@ HBA_N2_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:191
CDPL::GRAIL::GRAILXDescriptorCalculator::XBD_XBA_SCORE_MAX
@ XBD_XBA_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:243
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Nar_HBA_N_SCORE_MAX
@ HBD_Nar_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:141
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N2_HBD_O_SCORE_SUM
@ HBA_N2_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:190
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N1_HBD_S_SCORE_SUM
@ HBA_N1_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:198
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_O3_HBD_N_SCORE_SUM
@ HBA_O3_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:212
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N2_HBD_N_SCORE_MAX
@ HBA_N2_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:189
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_HBD_N_SCORE_SUM
@ HBA_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:176
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Nam_HBA_S_SCORE_MAX
@ HBD_Nam_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:151
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N4_HBA_N_SCORE_MAX
@ HBD_N4_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:159
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Npl3_HBA_S_SCORE_SUM
@ HBD_Npl3_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:156
CDPL::GRAIL::GRAILXDescriptorCalculator::VDW_ENERGY_ATT
@ VDW_ENERGY_ATT
Definition: GRAILXDescriptorCalculator.hpp:246
CDPL::GRAIL::GRAILXDescriptorCalculator::AR_COUNT
@ AR_COUNT
Definition: GRAILXDescriptorCalculator.hpp:73
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_S3_HBD_O_SCORE_SUM
@ HBA_S3_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:232
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_S3_COUNT
@ HBD_S3_COUNT
Definition: GRAILXDescriptorCalculator.hpp:86
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N3_COUNT
@ HBA_N3_COUNT
Definition: GRAILXDescriptorCalculator.hpp:87
CDPL::GRAIL::GRAILXDescriptorCalculator::ENV_HBD_O_OCC_MAX
@ ENV_HBD_O_OCC_MAX
Definition: GRAILXDescriptorCalculator.hpp:111
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Oco2_HBD_O_SCORE_MAX
@ HBA_Oco2_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:227
CDPL::GRAIL::GRAILXDescriptorCalculator::PI_AR_SCORE_MAX
@ PI_AR_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:115
CDPL::GRAIL::GRAILXDescriptorCalculator::AR_AR_SCORE_MAX
@ AR_AR_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:121
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_O2_COUNT
@ HBA_O2_COUNT
Definition: GRAILXDescriptorCalculator.hpp:93
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Oco2_HBD_S_SCORE_SUM
@ HBA_Oco2_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:228
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_S2_HBD_O_SCORE_MAX
@ HBA_S2_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:239
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N4_HBA_O_SCORE_SUM
@ HBD_N4_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:160
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Npl3_HBD_N_SCORE_SUM
@ HBA_Npl3_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:206
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_S3_HBA_N_SCORE_MAX
@ HBD_S3_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:171
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Npl3_HBA_N_SCORE_MAX
@ HBD_Npl3_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:153
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_S2_COUNT
@ HBA_S2_COUNT
Definition: GRAILXDescriptorCalculator.hpp:96
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_S3_HBA_S_SCORE_MAX
@ HBD_S3_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:175
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_HBA_S_SCORE_MAX
@ HBD_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:127
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_S2_HBD_N_SCORE_SUM
@ HBA_S2_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:236
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N3_HBD_S_SCORE_SUM
@ HBA_N3_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:186
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_HBA_S_SCORE_SUM
@ HBD_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:126
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N3_HBD_S_SCORE_MAX
@ HBA_N3_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:187
CDPL::GRAIL::GRAILXDescriptorCalculator::ENV_HBA_N_OCC_SUM
@ ENV_HBA_N_OCC_SUM
Definition: GRAILXDescriptorCalculator.hpp:102
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Npl3_COUNT
@ HBA_Npl3_COUNT
Definition: GRAILXDescriptorCalculator.hpp:91
CDPL::GRAIL::GRAILXDescriptorCalculator::ENV_HBA_S_OCC_MAX
@ ENV_HBA_S_OCC_MAX
Definition: GRAILXDescriptorCalculator.hpp:107
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Npl3_HBD_S_SCORE_MAX
@ HBA_Npl3_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:211
VectorArray< Vector3D >
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Npl3_HBD_S_SCORE_SUM
@ HBA_Npl3_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:210
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
Atom3DCoordinatesFunction.hpp
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N2_COUNT
@ HBA_N2_COUNT
Definition: GRAILXDescriptorCalculator.hpp:88
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N2_HBA_O_SCORE_MAX
@ HBD_N2_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:137
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_COUNT
@ HBD_COUNT
Definition: GRAILXDescriptorCalculator.hpp:75
CDPL::GRAIL::GRAILXDescriptorCalculator::TOTAL_HYD
@ TOTAL_HYD
Definition: GRAILXDescriptorCalculator.hpp:99
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_S3_HBA_S_SCORE_SUM
@ HBD_S3_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:174
CDPL::GRAIL::GRAILXDescriptorCalculator::ENV_HBD_S_OCC_SUM
@ ENV_HBD_S_OCC_SUM
Definition: GRAILXDescriptorCalculator.hpp:112
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Nam_HBA_N_SCORE_MAX
@ HBD_Nam_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:147
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Npl3_HBD_N_SCORE_MAX
@ HBA_Npl3_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:207
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_HBD_N_SCORE_MAX
@ HBA_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:177
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_O3_HBA_S_SCORE_MAX
@ HBD_O3_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:169
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Nar_HBD_S_SCORE_SUM
@ HBA_Nar_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:204
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_O3_HBD_O_SCORE_MAX
@ HBA_O3_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:215
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Nar_HBA_O_SCORE_SUM
@ HBD_Nar_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:142
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N2_HBA_N_SCORE_MAX
@ HBD_N2_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:135
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N3_HBA_N_SCORE_MAX
@ HBD_N3_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:129
CDPL::GRAIL::GRAILXDescriptorCalculator::H_COUNT
@ H_COUNT
Definition: GRAILXDescriptorCalculator.hpp:74
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_S3_HBD_N_SCORE_MAX
@ HBA_S3_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:231
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_O2_HBD_O_SCORE_SUM
@ HBA_O2_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:220
CDPL::GRAIL::GRAILXDescriptorCalculator::ENV_HBD_S_OCC_MAX
@ ENV_HBD_S_OCC_MAX
Definition: GRAILXDescriptorCalculator.hpp:113
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_O3_HBA_N_SCORE_MAX
@ HBD_O3_HBA_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:165
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_S3_HBD_S_SCORE_MAX
@ HBA_S3_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:235
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_O3_HBD_O_SCORE_SUM
@ HBA_O3_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:214
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Nar_HBD_O_SCORE_SUM
@ HBA_Nar_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:202
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_HBD_O_SCORE_MAX
@ HBA_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:179
CDPL::GRAIL::GRAILXDescriptorCalculator
GRAILXDescriptorCalculator.
Definition: GRAILXDescriptorCalculator.hpp:60
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_S3_HBD_N_SCORE_SUM
@ HBA_S3_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:230
CDPL::GRAIL::GRAILXDescriptorCalculator::AR_PI_SCORE_SUM
@ AR_PI_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:116
CDPL::GRAIL::GRAILXDescriptorCalculator::ENV_HBD_N_OCC_MAX
@ ENV_HBD_N_OCC_MAX
Definition: GRAILXDescriptorCalculator.hpp:109
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_S3_HBA_O_SCORE_SUM
@ HBD_S3_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:172
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N2_HBA_N_SCORE_SUM
@ HBD_N2_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:134
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_O3_HBA_O_SCORE_MAX
@ HBD_O3_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:167
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N2_HBA_S_SCORE_MAX
@ HBD_N2_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:139
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_HBA_O_SCORE_MAX
@ HBD_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:125
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_S2_HBD_S_SCORE_MAX
@ HBA_S2_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:241
CDPL::GRAIL::GRAILXDescriptorCalculator::HVY_ATOM_COUNT
@ HVY_ATOM_COUNT
Definition: GRAILXDescriptorCalculator.hpp:97
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Npl3_HBD_O_SCORE_MAX
@ HBA_Npl3_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:209
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Nar_HBA_O_SCORE_MAX
@ HBD_Nar_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:143
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Npl3_HBA_O_SCORE_MAX
@ HBD_Npl3_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:155
APIPrefix.hpp
Definition of the preprocessor macro CDPL_GRAIL_API.
CDPL::GRAIL::GRAILXDescriptorCalculator::ENV_HBA_N_OCC_MAX
@ ENV_HBA_N_OCC_MAX
Definition: GRAILXDescriptorCalculator.hpp:103
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_S2_HBD_S_SCORE_SUM
@ HBA_S2_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:240
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N1_HBD_O_SCORE_MAX
@ HBA_N1_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:197
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Oco2_HBD_S_SCORE_MAX
@ HBA_Oco2_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:229
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Oco2_HBD_O_SCORE_SUM
@ HBA_Oco2_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:226
CDPL::Chem::Atom3DCoordinatesFunction
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
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Oco2_HBD_N_SCORE_MAX
@ HBA_Oco2_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:225
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Npl3_HBA_S_SCORE_MAX
@ HBD_Npl3_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:157
CDPL::GRAIL::GRAILXDescriptorCalculator::XBD_COUNT
@ XBD_COUNT
Definition: GRAILXDescriptorCalculator.hpp:77
CDPL::GRAIL::GRAILXDescriptorCalculator::H_H_SCORE_SUM
@ H_H_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:118
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Npl3_HBA_O_SCORE_SUM
@ HBD_Npl3_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:154
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N2_HBD_S_SCORE_MAX
@ HBA_N2_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:193
CDPL::GRAIL::GRAILXDescriptorCalculator::AR_PI_SCORE_MAX
@ AR_PI_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:117
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N1_HBD_N_SCORE_MAX
@ HBA_N1_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:195
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N4_HBA_S_SCORE_SUM
@ HBD_N4_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:162
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_O3_HBD_N_SCORE_MAX
@ HBA_O3_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:213
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_O3_HBA_N_SCORE_SUM
@ HBD_O3_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:164
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Nar_HBD_N_SCORE_MAX
@ HBA_Nar_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:201
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Nar_COUNT
@ HBD_Nar_COUNT
Definition: GRAILXDescriptorCalculator.hpp:81
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_O3_HBD_S_SCORE_MAX
@ HBA_O3_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:217
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Nam_HBA_N_SCORE_SUM
@ HBD_Nam_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:146
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_S3_HBA_O_SCORE_MAX
@ HBD_S3_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:173
CDPL::GRAIL::GRAILXDescriptorCalculator::ENV_HBD_N_OCC_SUM
@ ENV_HBD_N_OCC_SUM
Definition: GRAILXDescriptorCalculator.hpp:108
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N3_HBA_S_SCORE_SUM
@ HBD_N3_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:132
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N1_HBD_S_SCORE_MAX
@ HBA_N1_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:199
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_COUNT
@ HBA_COUNT
Definition: GRAILXDescriptorCalculator.hpp:76
CDPL::GRAIL::GRAILXDescriptorCalculator::AR_AR_SCORE_SUM
@ AR_AR_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:120
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N2_HBA_S_SCORE_SUM
@ HBD_N2_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:138
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_O3_COUNT
@ HBD_O3_COUNT
Definition: GRAILXDescriptorCalculator.hpp:85
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Nam_HBA_O_SCORE_SUM
@ HBD_Nam_HBA_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:148
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N3_HBA_N_SCORE_SUM
@ HBD_N3_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:128
CDPL::GRAIL::GRAILXDescriptorCalculator::PI_COUNT
@ PI_COUNT
Definition: GRAILXDescriptorCalculator.hpp:71
CDPL::GRAIL::GRAILXDescriptorCalculator::NI_COUNT
@ NI_COUNT
Definition: GRAILXDescriptorCalculator.hpp:72
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N3_HBD_N_SCORE_MAX
@ HBA_N3_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:183
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Nam_HBA_O_SCORE_MAX
@ HBD_Nam_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:149
CDPL::GRAIL::GRAILXDescriptorCalculator::operator=
GRAILXDescriptorCalculator & operator=(const GRAILXDescriptorCalculator &calc)
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_O2_HBD_O_SCORE_MAX
@ HBA_O2_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:221
CDPL::GRAIL::GRAILXDescriptorCalculator::ENV_HBA_S_OCC_SUM
@ ENV_HBA_S_OCC_SUM
Definition: GRAILXDescriptorCalculator.hpp:106
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N3_HBA_S_SCORE_MAX
@ HBD_N3_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:133
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Nar_HBD_N_SCORE_SUM
@ HBA_Nar_HBD_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:200
CDPL::GRAIL::GRAILXDescriptorCalculator::ENV_HBA_O_OCC_SUM
@ ENV_HBA_O_OCC_SUM
Definition: GRAILXDescriptorCalculator.hpp:104
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Nar_HBD_O_SCORE_MAX
@ HBA_Nar_HBD_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:203
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_O2_HBD_N_SCORE_MAX
@ HBA_O2_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:219
CDPL::GRAIL::GRAILXDescriptorCalculator::GRAILXDescriptorCalculator
GRAILXDescriptorCalculator(const GRAILXDescriptorCalculator &calc)
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N4_HBA_O_SCORE_MAX
@ HBD_N4_HBA_O_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:161
CDPL_GRAIL_API
#define CDPL_GRAIL_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N2_COUNT
@ HBD_N2_COUNT
Definition: GRAILXDescriptorCalculator.hpp:80
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_S3_COUNT
@ HBA_S3_COUNT
Definition: GRAILXDescriptorCalculator.hpp:95
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_S2_HBD_O_SCORE_SUM
@ HBA_S2_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:238
CDPL::GRAIL::GRAILXDescriptorCalculator::SharedPointer
std::shared_ptr< GRAILXDescriptorCalculator > SharedPointer
Definition: GRAILXDescriptorCalculator.hpp:66
CDPL::GRAIL::GRAILXDescriptorCalculator::initTargetData
void initTargetData(const Chem::MolecularGraph &tgt_env, const Chem::Atom3DCoordinatesFunction &coords_func, bool tgt_env_changed=true)
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Nar_HBA_N_SCORE_SUM
@ HBD_Nar_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:140
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_HBD_O_SCORE_SUM
@ HBA_HBD_O_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:178
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Nam_COUNT
@ HBD_Nam_COUNT
Definition: GRAILXDescriptorCalculator.hpp:82
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Nar_HBD_S_SCORE_MAX
@ HBA_Nar_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:205
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_Nar_HBA_S_SCORE_MAX
@ HBD_Nar_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:145
CDPL::GRAIL::GRAILXDescriptorCalculator::H_H_SCORE_MAX
@ H_H_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:119
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_HBA_N_SCORE_SUM
@ HBD_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:122
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_N4_HBA_S_SCORE_MAX
@ HBD_N4_HBA_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:163
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_S2_HBD_N_SCORE_MAX
@ HBA_S2_HBD_N_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:237
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_O3_HBA_S_SCORE_SUM
@ HBD_O3_HBA_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:168
Vector.hpp
Definition of vector data types.
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_O2_HBD_S_SCORE_SUM
@ HBA_O2_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:222
CDPL::GRAIL::GRAILXDescriptorCalculator::HBD_S3_HBA_N_SCORE_SUM
@ HBD_S3_HBA_N_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:170
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_O3_COUNT
@ HBA_O3_COUNT
Definition: GRAILXDescriptorCalculator.hpp:92
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_O2_HBD_S_SCORE_MAX
@ HBA_O2_HBD_S_SCORE_MAX
Definition: GRAILXDescriptorCalculator.hpp:223
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_N1_COUNT
@ HBA_N1_COUNT
Definition: GRAILXDescriptorCalculator.hpp:89
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_O3_HBD_S_SCORE_SUM
@ HBA_O3_HBD_S_SCORE_SUM
Definition: GRAILXDescriptorCalculator.hpp:216
CDPL::GRAIL::GRAILXDescriptorCalculator::HBA_Oco2_COUNT
@ HBA_Oco2_COUNT
Definition: GRAILXDescriptorCalculator.hpp:94