Chemical Data Processing Library C++ API - Version 1.1.1
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Declaration of functions that operate on Pharm::Pharmacophore instances. More...
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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) |
Declaration of functions that operate on Pharm::Pharmacophore instances.