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 bool	CDPL::Pharm::removePositionalDuplicates (Pharmacophore &pharm, double pos_tol=0.0)
	Removes positional duplicate features from the pharmacophore pharm in place. More...
CDPL_PHARM_API bool	CDPL::Pharm::removeFeaturesWithType (Pharmacophore &pharm, unsigned int type)
	Removes every feature in the pharmacophore pharm whose type matches type. More...
CDPL_PHARM_API void	CDPL::Pharm::generateInteractionPharmacophore (Pharmacophore &pharm, const FeatureMapping &iactions, bool append=false)
	Builds an interaction pharmacophore from the supplied feature mapping. More...
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)
	Creates exclusion volume features at the 3D positions of the atoms in cntnr and appends them to the pharmacophore pharm. More...
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)
	Creates exclusion volume features at the 3D positions of the features in cntnr and appends them to the pharmacophore pharm. More...
CDPL_PHARM_API bool	CDPL::Pharm::removeExclusionVolumesWithClashes (Pharmacophore &pharm, const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, double vdw_scaling_fact=1.0)
	Removes every exclusion volume feature from the pharmacophore pharm whose tolerance sphere clashes with any atom of cntnr. More...
CDPL_PHARM_API bool	CDPL::Pharm::resizeExclusionVolumesWithClashes (Pharmacophore &pharm, const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, double vdw_scaling_fact=1.0)
	Shrinks the tolerance of every exclusion volume feature in the pharmacophore pharm whose tolerance sphere clashes with any atom of cntnr. More...

Detailed Description

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