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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_GRAIL_GRAILDESCRIPTORCALCULATOR_HPP
30 #define CDPL_GRAIL_GRAILDESCRIPTORCALCULATOR_HPP
53 class GRAILDescriptorCalculatorImpl;
63 static constexpr std::size_t TOTAL_DESCRIPTOR_SIZE = 35;
64 static constexpr std::size_t LIGAND_DESCRIPTOR_SIZE = 13;
117 bool tgt_env_changed =
true);
124 void initCalculatorImpl();
126 typedef std::unique_ptr<GRAILDescriptorCalculatorImpl> ImplementationPointer;
128 ImplementationPointer impl;
133 #endif // CDPL_GRAIL_GRAILDESCRIPTORCALCULATOR_HPP
@ HBA_HBD_SCORE_MAX
Definition: GRAILDescriptorCalculator.hpp:99
@ XBD_XBA_SCORE_SUM
Definition: GRAILDescriptorCalculator.hpp:100
Definition of the class CDPL::Math::VectorArray.
@ H_H_SCORE_SUM
Definition: GRAILDescriptorCalculator.hpp:92
GRAILDescriptorCalculator(const GRAILDescriptorCalculator &calc)
@ HVY_ATOM_COUNT
Definition: GRAILDescriptorCalculator.hpp:79
GRAILDescriptorCalculator()
~GRAILDescriptorCalculator()
void calculate(const Math::Vector3DArray &atom_coords, Math::DVector &descr, bool update_lig_part=true)
@ ENV_HBD_OCC_SUM
Definition: GRAILDescriptorCalculator.hpp:86
@ VDW_ENERGY_ATT
Definition: GRAILDescriptorCalculator.hpp:104
@ XBD_XBA_SCORE_MAX
Definition: GRAILDescriptorCalculator.hpp:101
@ HBD_HBA_SCORE_MAX
Definition: GRAILDescriptorCalculator.hpp:97
@ AR_PI_SCORE_MAX
Definition: GRAILDescriptorCalculator.hpp:91
MolecularGraph.
Definition: MolecularGraph.hpp:52
void initLigandData(const Chem::MolecularGraph &ligand)
@ HBA_COUNT
Definition: GRAILDescriptorCalculator.hpp:76
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
@ TOTAL_HYD
Definition: GRAILDescriptorCalculator.hpp:81
@ NI_COUNT
Definition: GRAILDescriptorCalculator.hpp:72
std::shared_ptr< GRAILDescriptorCalculator > SharedPointer
Definition: GRAILDescriptorCalculator.hpp:66
@ LOGP
Definition: GRAILDescriptorCalculator.hpp:82
@ H_COUNT
Definition: GRAILDescriptorCalculator.hpp:74
void initTargetData(const Chem::MolecularGraph &tgt_env, const Chem::Atom3DCoordinatesFunction &coords_func, bool tgt_env_changed=true)
@ HBA_HBD_SCORE_SUM
Definition: GRAILDescriptorCalculator.hpp:98
@ ENV_HBD_OCC_MAX
Definition: GRAILDescriptorCalculator.hpp:87
@ AR_PI_SCORE_SUM
Definition: GRAILDescriptorCalculator.hpp:90
@ ENV_HBA_OCC_SUM
Definition: GRAILDescriptorCalculator.hpp:84
@ XBA_COUNT
Definition: GRAILDescriptorCalculator.hpp:78
@ AR_AR_SCORE_MAX
Definition: GRAILDescriptorCalculator.hpp:95
Definition of the preprocessor macro CDPL_GRAIL_API.
ElementIndex
Definition: GRAILDescriptorCalculator.hpp:69
@ ENV_HBA_OCC_MAX
Definition: GRAILDescriptorCalculator.hpp:85
@ PI_AR_SCORE_MAX
Definition: GRAILDescriptorCalculator.hpp:89
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
GRAILDescriptorCalculator.
Definition: GRAILDescriptorCalculator.hpp:60
@ PI_AR_SCORE_SUM
Definition: GRAILDescriptorCalculator.hpp:88
@ TPSA
Definition: GRAILDescriptorCalculator.hpp:83
GRAILDescriptorCalculator & operator=(const GRAILDescriptorCalculator &calc)
The namespace of the Chemical Data Processing Library.
@ ES_ENERGY_SQRD_DIST
Definition: GRAILDescriptorCalculator.hpp:103
@ HBD_HBA_SCORE_SUM
Definition: GRAILDescriptorCalculator.hpp:96
@ PI_COUNT
Definition: GRAILDescriptorCalculator.hpp:71
@ XBD_COUNT
Definition: GRAILDescriptorCalculator.hpp:77
@ H_H_SCORE_MAX
Definition: GRAILDescriptorCalculator.hpp:93
@ HBD_COUNT
Definition: GRAILDescriptorCalculator.hpp:75
@ AR_COUNT
Definition: GRAILDescriptorCalculator.hpp:73
#define CDPL_GRAIL_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
@ ES_ENERGY
Definition: GRAILDescriptorCalculator.hpp:102
@ ROT_BOND_COUNT
Definition: GRAILDescriptorCalculator.hpp:80
Definition of vector data types.
@ AR_AR_SCORE_SUM
Definition: GRAILDescriptorCalculator.hpp:94