BALL 1.5.0
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#include <BALL/QSAR/surfaceDescriptors.h>
Additional Inherited Members | |
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typedef ResultType | result_type |
typedef ArgumentType | argument_type |
typedef ArgumentType & | argument_reference |
typedef const ArgumentType & | const_argument_reference |
typedef ArgumentType * | argument_pointer |
typedef const ArgumentType * | const_argument_pointer |
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bool | isValid_ (AtomContainer &ac) |
void | calculate_ (AtomContainer &ac) |
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This descriptor returns the fraction of the atomic SAS van der Waals surface, where the partial charge is negative and the atoms are polar. It is calculated by deviding the negative polar van der Waals surface by the van der Waals surface areas of the molecule.
Definition at line 375 of file surfaceDescriptors.h.
BALL::RelNegativePolarVdWSurface::RelNegativePolarVdWSurface | ( | ) |
Default constructor
BALL::RelNegativePolarVdWSurface::RelNegativePolarVdWSurface | ( | const RelNegativePolarVdWSurface & | rnps | ) |
Copy constructor
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virtual |
Destructor
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virtual |
Reimplemented from BALL::Descriptor.
RelNegativePolarVdWSurface & BALL::RelNegativePolarVdWSurface::operator= | ( | const RelNegativePolarVdWSurface & | rnps | ) |
Assignment operator