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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_PHARM_DEFAULTPHARMACOPHOREGENERATOR_HPP
30 #define CDPL_PHARM_DEFAULTPHARMACOPHOREGENERATOR_HPP
60 PI_NI_ON_CHARGED_GROUPS_ONLY = 0x1,
66 STATIC_H_DONORS = 0x2,
91 void init(
int config);
96 #endif // CDPL_PHARM_DEFAULTPHARMACOPHOREGENERATOR_HPP
Definition of the preprocessor macro CDPL_PHARM_API.
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
DefaultPharmacophoreGenerator(int config=DEFAULT_CONFIG)
Constructs the DefaultPharmacophoreGenerator instance.
MolecularGraph.
Definition: MolecularGraph.hpp:52
void applyConfiguration(int config)
Definition of the class CDPL::Pharm::PharmacophoreGenerator.
Pharmacophore.
Definition: Pharmacophore.hpp:48
The namespace of the Chemical Data Processing Library.
PharmacophoreGenerator.
Definition: PharmacophoreGenerator.hpp:49
DefaultPharmacophoreGenerator.
Definition: DefaultPharmacophoreGenerator.hpp:48
DefaultPharmacophoreGenerator(const Chem::MolecularGraph &molgraph, Pharmacophore &pharm, int config=DEFAULT_CONFIG)
Perceives all pharmacophore features of the molecular graph a\ molgraph and adds them to the pharmaco...
Configuration
Flags controlling feature generation.
Definition: DefaultPharmacophoreGenerator.hpp:55