BALL::VertexAdjacencyEquality Class Reference
#include <BALL/QSAR/simpleDescriptors.h>
Inheritance diagram for BALL::VertexAdjacencyEquality:
Public Member Functions | |
Constructors and Destructors | |
| VertexAdjacencyEquality () | |
| VertexAdjacencyEquality (const VertexAdjacencyEquality &vae) | |
| virtual | ~VertexAdjacencyEquality () |
Assignment | |
| VertexAdjacencyEquality & | operator= (const VertexAdjacencyEquality &vae) |
Accessors | |
| double | compute (AtomContainer &ac) |
Detailed Description
The vertex adjacency equality si calculateed using the formula: \(-(1-f) (1-f) - f f \), where $f$ is defined as: \( f = {(n^2 -2m)}{n^2}\), where $n$ is the number of heavy atoms and $m$ is the number of heavy bonds. If $f$ is not in $(0,1)$ then $0$ is returned.
Constructor & Destructor Documentation
| BALL::VertexAdjacencyEquality::VertexAdjacencyEquality | ( | ) |
Default constructor
| BALL::VertexAdjacencyEquality::VertexAdjacencyEquality | ( | const VertexAdjacencyEquality & | vae | ) |
Copy constructor
| virtual BALL::VertexAdjacencyEquality::~VertexAdjacencyEquality | ( | ) | [virtual] |
Destructor
Member Function Documentation
| double BALL::VertexAdjacencyEquality::compute | ( | AtomContainer & | ac | ) | [virtual] |
Reimplemented from BALL::Descriptor.
| VertexAdjacencyEquality& BALL::VertexAdjacencyEquality::operator= | ( | const VertexAdjacencyEquality & | vae | ) |
Assignment operator