Chemical Data Processing Library C++ API - Version 1.1.1
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Contains classes and functions related to the GRAIL method [GRAIL]. More...
Namespaces | |
AttributedGridProperty | |
Provides keys for built-in Grid::AttributedGrid properties. | |
AttributedGridPropertyDefault | |
Provides default values for built-in Grid::AttributedGrid properties. | |
FeatureType | |
Provides constants for the specification of pharmacophore feature types with extensions for H-bond acceptors and donors. | |
Functions | |
CDPL_GRAIL_API unsigned int | getFeatureType (const Grid::AttributedGrid &grid) |
CDPL_GRAIL_API void | setFeatureType (Grid::AttributedGrid &grid, unsigned int type) |
CDPL_GRAIL_API void | clearFeatureType (Grid::AttributedGrid &grid) |
CDPL_GRAIL_API bool | hasFeatureType (const Grid::AttributedGrid &grid) |
CDPL_GRAIL_API unsigned int | getTargetFeatureType (const Grid::AttributedGrid &grid) |
CDPL_GRAIL_API void | setTargetFeatureType (Grid::AttributedGrid &grid, unsigned int type) |
CDPL_GRAIL_API void | clearTargetFeatureType (Grid::AttributedGrid &grid) |
CDPL_GRAIL_API bool | hasTargetFeatureType (const Grid::AttributedGrid &grid) |
CDPL_GRAIL_API unsigned int | perceiveExtendedType (const Pharm::Feature &feature, bool lig_side) |
CDPL_GRAIL_API void | prepareForGRAILDescriptorCalculation (Chem::Molecule &mol, bool std_prot_state=false) |
CDPL_GRAIL_API unsigned int CDPL::GRAIL::getFeatureType | ( | const Grid::AttributedGrid & | grid | ) |
CDPL_GRAIL_API void CDPL::GRAIL::setFeatureType | ( | Grid::AttributedGrid & | grid, |
unsigned int | type | ||
) |
CDPL_GRAIL_API void CDPL::GRAIL::clearFeatureType | ( | Grid::AttributedGrid & | grid | ) |
CDPL_GRAIL_API bool CDPL::GRAIL::hasFeatureType | ( | const Grid::AttributedGrid & | grid | ) |
CDPL_GRAIL_API unsigned int CDPL::GRAIL::getTargetFeatureType | ( | const Grid::AttributedGrid & | grid | ) |
CDPL_GRAIL_API void CDPL::GRAIL::setTargetFeatureType | ( | Grid::AttributedGrid & | grid, |
unsigned int | type | ||
) |
CDPL_GRAIL_API void CDPL::GRAIL::clearTargetFeatureType | ( | Grid::AttributedGrid & | grid | ) |
CDPL_GRAIL_API bool CDPL::GRAIL::hasTargetFeatureType | ( | const Grid::AttributedGrid & | grid | ) |
CDPL_GRAIL_API unsigned int CDPL::GRAIL::perceiveExtendedType | ( | const Pharm::Feature & | feature, |
bool | lig_side | ||
) |
CDPL_GRAIL_API void CDPL::GRAIL::prepareForGRAILDescriptorCalculation | ( | Chem::Molecule & | mol, |
bool | std_prot_state = false |
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