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 calculates the sum of atomic SAS van der Waals surface areas of the molecule, where the atoms have a negative partial charge.
Definition at line 57 of file surfaceDescriptors.h.
BALL::NegativeVdWSurface::NegativeVdWSurface | ( | ) |
Default constructor
BALL::NegativeVdWSurface::NegativeVdWSurface | ( | const NegativeVdWSurface & | ns | ) |
Copy constructor
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virtual |
Destructor
NegativeVdWSurface & BALL::NegativeVdWSurface::operator= | ( | const NegativeVdWSurface & | ns | ) |
Assignment Operator