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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_PHARM_NEGIONIZABLEFEATUREGENERATOR_HPP
30 #define CDPL_PHARM_NEGIONIZABLEFEATUREGENERATOR_HPP
65 void init(
bool chgd_groups_only);
70 #endif // CDPL_PHARM_NEGIONIZABLEFEATUREGENERATOR_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.
NegIonizableFeatureGenerator(const Chem::MolecularGraph &molgraph, Pharmacophore &pharm, bool chgd_groups_only)
Perceives the negative ionizable group features of the molecular graph a\ molgraph and adds them to t...
NegIonizableFeatureGenerator(bool chgd_groups_only)
Constructs the NegIonizableFeatureGenerator instance.
PatternBasedFeatureGenerator.
Definition: PatternBasedFeatureGenerator.hpp:58
MolecularGraph.
Definition: MolecularGraph.hpp:52
Pharmacophore.
Definition: Pharmacophore.hpp:48
The namespace of the Chemical Data Processing Library.
Definition of the class CDPL::Pharm::PatternBasedFeatureGenerator.
NegIonizableFeatureGenerator.
Definition: NegIonizableFeatureGenerator.hpp:46