Chemical Data Processing Library C++ API - Version 1.1.1
Namespaces | Functions
PharmacophoreFunctions.hpp File Reference

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

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

Go to the source code of this file.

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.