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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_PHARM_INTERACTIONPHARMACOPHOREGENERATOR_HPP
30 #define CDPL_PHARM_INTERACTIONPHARMACOPHOREGENERATOR_HPP
89 bool extract_core_env,
bool append =
false);
102 double coreEnvRadius;
108 #endif // CDPL_PHARM_INTERACTIONPHARMACOPHOREGENERATOR_HPP
Definition of the preprocessor macro CDPL_PHARM_API.
Definition of the type CDPL::Pharm::FeatureMapping.
void addExclusionVolumes(bool add)
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
A data type for the storage and lookup of arbitrary feature to feature mappings.
Definition: FeatureMapping.hpp:54
const Chem::Fragment & getCoreEnvironment() const
bool exclusionVolumesAdded() const
InteractionPharmacophoreGenerator.
Definition: InteractionPharmacophoreGenerator.hpp:51
const PharmacophoreGenerator & getCorePharmacophoreGenerator() const
InteractionAnalyzer.
Definition: InteractionAnalyzer.hpp:53
@ DEFAULT_CONFIG
Default configuration.
Definition: DefaultPharmacophoreGenerator.hpp:71
Fragment.
Definition: Fragment.hpp:52
Definition of the class CDPL::Pharm::BasicPharmacophore.
DefaultInteractionAnalyzer.
Definition: DefaultInteractionAnalyzer.hpp:46
MolecularGraph.
Definition: MolecularGraph.hpp:52
InteractionPharmacophoreGenerator(DefaultPharmacophoreGenerator::Configuration core_ph4_gen_cfg=DefaultPharmacophoreGenerator::DEFAULT_CONFIG, DefaultPharmacophoreGenerator::Configuration env_ph4_gen_cfg=DefaultPharmacophoreGenerator::DEFAULT_CONFIG)
Constructs the InteractionPharmacophoreGenerator instance.
const InteractionAnalyzer & getInteractionAnalyzer() const
Pharmacophore.
Definition: Pharmacophore.hpp:48
Definition of the class CDPL::Chem::Fragment.
const Pharmacophore & getEnvironmentPharmacophore() const
Definition of the class CDPL::Pharm::DefaultInteractionAnalyzer.
BasicPharmacophore.
Definition: BasicPharmacophore.hpp:52
FeatureSet.
Definition: FeatureSet.hpp:52
The namespace of the Chemical Data Processing Library.
double getCoreEnvironmentRadius() const
PharmacophoreGenerator.
Definition: PharmacophoreGenerator.hpp:49
Definition of the class CDPL::Pharm::DefaultPharmacophoreGenerator.
Definition of the class CDPL::Pharm::FeatureSet.
void generate(const Chem::MolecularGraph &core, const Chem::MolecularGraph &tgt, Pharmacophore &ia_pharm, bool extract_core_env, bool append=false)
const PharmacophoreGenerator & getEnvironmentPharmacophoreGenerator() const
InteractionAnalyzer & getInteractionAnalyzer()
DefaultPharmacophoreGenerator.
Definition: DefaultPharmacophoreGenerator.hpp:48
void setCoreEnvironmentRadius(double radius)
const FeatureMapping & getInteractionMapping() const
PharmacophoreGenerator & getEnvironmentPharmacophoreGenerator()
PharmacophoreGenerator & getCorePharmacophoreGenerator()
Configuration
Flags controlling feature generation.
Definition: DefaultPharmacophoreGenerator.hpp:55
const Pharmacophore & getCorePharmacophore() const