Chemical Data Processing Library Python API - Version 1.1.1
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Contains classes and functions related to the GRAIL method [GRAIL]. More...
Functions | |
None | clearFeatureType (Grid.AttributedGrid grid) |
bool | hasFeatureType (Grid.AttributedGrid grid) |
int | getFeatureType (Grid.AttributedGrid grid) |
None | clearTargetFeatureType (Grid.AttributedGrid grid) |
bool | hasTargetFeatureType (Grid.AttributedGrid grid) |
int | getTargetFeatureType (Grid.AttributedGrid grid) |
None | setTargetFeatureType (Grid.AttributedGrid grid, int type) |
None | setFeatureType (Grid.AttributedGrid grid, int type) |
int | perceiveExtendedType (Pharm.Feature feature, bool ligand) |
None | prepareForGRAILDescriptorCalculation (Chem.Molecule mol, bool std_prot_state=False) |
None CDPL.GRAIL.clearFeatureType | ( | Grid.AttributedGrid | grid | ) |
grid |
bool CDPL.GRAIL.hasFeatureType | ( | Grid.AttributedGrid | grid | ) |
grid |
int CDPL.GRAIL.getFeatureType | ( | Grid.AttributedGrid | grid | ) |
grid |
None CDPL.GRAIL.clearTargetFeatureType | ( | Grid.AttributedGrid | grid | ) |
grid |
bool CDPL.GRAIL.hasTargetFeatureType | ( | Grid.AttributedGrid | grid | ) |
grid |
int CDPL.GRAIL.getTargetFeatureType | ( | Grid.AttributedGrid | grid | ) |
grid |
None CDPL.GRAIL.setTargetFeatureType | ( | Grid.AttributedGrid | grid, |
int | type | ||
) |
grid | |
type |
None CDPL.GRAIL.setFeatureType | ( | Grid.AttributedGrid | grid, |
int | type | ||
) |
grid | |
type |
int CDPL.GRAIL.perceiveExtendedType | ( | Pharm.Feature | feature, |
bool | ligand | ||
) |
feature | |
ligand |
None CDPL.GRAIL.prepareForGRAILDescriptorCalculation | ( | Chem.Molecule | mol, |
bool | std_prot_state = False |
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) |
mol | |
std_prot_state |