PharmacophoreFunctions.hpp File Reference

Declaration of functions that operate on Pharm::Pharmacophore instances. More...

#include "CDPL/Pharm/APIPrefix.hpp"
#include "CDPL/Chem/Atom3DCoordinatesFunction.hpp"

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Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::Chem
	Contains classes and functions related to chemistry.
	CDPL::Pharm
	Contains classes and functions related to pharmacophore perception and pharmacophore applications.

Functions
CDPL_PHARM_API void	CDPL::Pharm::generateInteractionPharmacophore (Pharmacophore &pharm, const FeatureMapping &iactions, bool append=false)
CDPL_PHARM_API void	CDPL::Pharm::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)
CDPL_PHARM_API void	CDPL::Pharm::createExclusionVolumes (Pharmacophore &pharm, const FeatureContainer &cntnr, double tol=0.0, double min_dist=0.0, bool rel_dist=true, bool append=true)
CDPL_PHARM_API bool	CDPL::Pharm::removeExclusionVolumesWithClashes (Pharmacophore &pharm, const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, double vdw_scaling_fact=1.0)
CDPL_PHARM_API bool	CDPL::Pharm::resizeExclusionVolumesWithClashes (Pharmacophore &pharm, const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, double vdw_scaling_fact=1.0)

Detailed Description

Declaration of functions that operate on Pharm::Pharmacophore instances.