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Chemical Data Processing Library Python API - Version 1.4.0
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Chemical Data Processing Library Python API - Version 1.4.0
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Pharm.FeatureDistanceConstraint specialization that accepts an oppositely-charged ionic feature pair when its center distance lies within the typical salt-bridge range. More...
Inheritance diagram for CDPL.Pharm.IonicInteractionConstraint:Public Member Functions | |
| None | __init__ (IonicInteractionConstraint constr) |
Initializes a copy of the IonicInteractionConstraint instance constr. More... | |
| None | __init__ (float min_dist=1.5, float max_dist=5.5) |
Constructs a IonicInteractionConstraint functor with a minimum ionic-feature pair distance of min_dist and a maximum distance of max_dist. More... | |
| Public Member Functions inherited from CDPL.Pharm.FeatureDistanceConstraint | |
| None | __init__ (FeatureDistanceConstraint constr) |
Initializes a copy of the FeatureDistanceConstraint instance constr. More... | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| float | getMinDistance () |
| Returns the currently configured minimum feature pair distance. More... | |
| float | getMaxDistance () |
| Returns the currently configured maximum feature pair distance. More... | |
| FeatureDistanceConstraint | assign (FeatureDistanceConstraint constr) |
Replaces the current state of self with a copy of the state of the FeatureDistanceConstraint instance constr. More... | |
| bool | __call__ (Feature ftr1, Feature ftr2) |
| Tests whether the 3D-position distance between ftr1 and ftr2 lies within the configured [min, max] interval. More... | |
Static Public Attributes | |
| float | DEF_MIN_DISTANCE = 1.5 |
| Default minimum ionic feature pair distance in Ångstrom. | |
| float | DEF_MAX_DISTANCE = 5.5 |
| Default maximum ionic feature pair distance in Ångstrom. | |
Additional Inherited Members | |
| Properties inherited from CDPL.Pharm.FeatureDistanceConstraint | |
| objectID = property(getObjectID) | |
| minDistance = property(getMinDistance) | |
| maxDistance = property(getMaxDistance) | |
Pharm.FeatureDistanceConstraint specialization that accepts an oppositely-charged ionic feature pair when its center distance lies within the typical salt-bridge range.
| None CDPL.Pharm.IonicInteractionConstraint.__init__ | ( | IonicInteractionConstraint | constr | ) |
Initializes a copy of the IonicInteractionConstraint instance constr.
| constr | The IonicInteractionConstraint instance to copy. |
| None CDPL.Pharm.IonicInteractionConstraint.__init__ | ( | float | min_dist = 1.5, |
| float | max_dist = 5.5 |
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Constructs a IonicInteractionConstraint functor with a minimum ionic-feature pair distance of min_dist and a maximum distance of max_dist.
| min_dist | The minimum allowed feature pair distance. |
| max_dist | The maximum allowed feature pair distance. |
Reimplemented from CDPL.Pharm.FeatureDistanceConstraint.
1.9.1