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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_PHARM_PHARMACOPHOREFUNCTIONS_HPP
30 #define CDPL_PHARM_PHARMACOPHOREFUNCTIONS_HPP
50 class FeatureContainer;
56 double tol = 0.0,
double min_dist = 0.0,
bool rel_dist =
true,
bool append =
true);
59 double tol = 0.0,
double min_dist = 0.0,
bool rel_dist =
true,
bool append =
true);
70 #endif // CDPL_PHARM_PHARMACOPHOREFUNCTIONS_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.
A data type for the storage and lookup of arbitrary feature to feature mappings.
Definition: FeatureMapping.hpp:54
CDPL_PHARM_API bool removeExclusionVolumesWithClashes(Pharmacophore &pharm, const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, double vdw_scaling_fact=1.0)
CDPL_PHARM_API void generateInteractionPharmacophore(Pharmacophore &pharm, const FeatureMapping &iactions, bool append=false)
CDPL_PHARM_API bool resizeExclusionVolumesWithClashes(Pharmacophore &pharm, const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, double vdw_scaling_fact=1.0)
FeatureContainer.
Definition: FeatureContainer.hpp:53
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
A common interface for data-structures that support a random access to stored Chem::Atom instances.
Definition: AtomContainer.hpp:55
Pharmacophore.
Definition: Pharmacophore.hpp:48
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
The namespace of the Chemical Data Processing Library.
CDPL_PHARM_API void createExclusionVolumes(Pharmacophore &pharm, const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, double tol=0.0, double min_dist=0.0, bool rel_dist=true, bool append=true)