Chemical Data Processing Library Python API - Version 1.1.1
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Public Member Functions | |
None | __init__ (BuriednessScore score) |
Initializes a copy of the BuriednessScore instance score. More... | |
None | __init__ (float probe_radius=8.0, float min_vdw_surf_dist=1.0, float num_test_rays=200) |
Initializes the BuriednessScore instance. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
None | setMinVdWSurfaceDistance (float dist) |
float | getMinVdWSurfaceDistance () |
None | setProbeRadius (float radius) |
float | getProbeRadius () |
None | setNumTestRays (int num_rays) |
int | getNumTestRays () |
None | setAtom3DCoordinatesFunction (Chem.Atom3DCoordinatesFunction func) |
Specifies a function for the retrieval of atom 3D-coordinates for buriedness calculation. More... | |
Chem.Atom3DCoordinatesFunction | getAtom3DCoordinatesFunction () |
BuriednessScore | assign (BuriednessScore score) |
Replaces the current state of self with a copy of the state of the BuriednessScore instance score. More... | |
float | __call__ (Math.Vector3D pos, Chem.AtomContainer atoms) |
Static Public Attributes | |
int | DEF_NUM_TEST_RAYS = 200 |
float | DEF_PROBE_RADIUS = 8.0 |
Properties | |
objectID = property(getObjectID) | |
probeRadius = property(getProbeRadius, setProbeRadius) | |
minVdWSurfaceDistance = property(getMinVdWSurfaceDistance, setMinVdWSurfaceDistance) | |
numTestRays = property(getNumTestRays, setNumTestRays) | |
atomCoordsFunction = property(getAtom3DCoordinatesFunction, setAtom3DCoordinatesFunction) | |
None CDPL.GRAIL.BuriednessScore.__init__ | ( | BuriednessScore | score | ) |
Initializes a copy of the BuriednessScore instance score.
score | The BuriednessScore instance to copy. |
None CDPL.GRAIL.BuriednessScore.__init__ | ( | float | probe_radius = 8.0 , |
float | min_vdw_surf_dist = 1.0 , |
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float | num_test_rays = 200 |
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Initializes the BuriednessScore instance.
probe_radius | |
min_vdw_surf_dist | |
num_test_rays |
int CDPL.GRAIL.BuriednessScore.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python BuriednessScore instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b
thus cannot tell reliably whether the two BuriednessScore instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID()
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None CDPL.GRAIL.BuriednessScore.setMinVdWSurfaceDistance | ( | float | dist | ) |
dist |
float CDPL.GRAIL.BuriednessScore.getMinVdWSurfaceDistance | ( | ) |
None CDPL.GRAIL.BuriednessScore.setProbeRadius | ( | float | radius | ) |
radius |
float CDPL.GRAIL.BuriednessScore.getProbeRadius | ( | ) |
None CDPL.GRAIL.BuriednessScore.setNumTestRays | ( | int | num_rays | ) |
num_rays |
int CDPL.GRAIL.BuriednessScore.getNumTestRays | ( | ) |
None CDPL.GRAIL.BuriednessScore.setAtom3DCoordinatesFunction | ( | Chem.Atom3DCoordinatesFunction | func | ) |
Specifies a function for the retrieval of atom 3D-coordinates for buriedness calculation.
func | The atom 3D-coordinates function. |
Chem.Atom3DCoordinatesFunction CDPL.GRAIL.BuriednessScore.getAtom3DCoordinatesFunction | ( | ) |
BuriednessScore CDPL.GRAIL.BuriednessScore.assign | ( | BuriednessScore | score | ) |
Replaces the current state of self with a copy of the state of the BuriednessScore instance score.
score | The BuriednessScore instance to copy. |
float CDPL.GRAIL.BuriednessScore.__call__ | ( | Math.Vector3D | pos, |
Chem.AtomContainer | atoms | ||
) |
pos | |
atoms |