BALL 1.5.0
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#include <BALL/QSAR/simpleDescriptors.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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Atom information content (mean). This is the entropy of the element distribution in the molecule (including implicit hydrogen). Let $n_i$ be the number of occurences of atomic number $i$ in the molecule. Let $p_i = \frac{n_i}{\sum n_i}$. The value of this descriptor is the negative of the sum over all $i$ of $p_i \cdot \log p_i$.
Definition at line 708 of file simpleDescriptors.h.
BALL::MeanAtomInformationContent::MeanAtomInformationContent | ( | ) |
Default constructor
BALL::MeanAtomInformationContent::MeanAtomInformationContent | ( | const MeanAtomInformationContent & | maic | ) |
Copy constructor
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virtual |
Destructor
MeanAtomInformationContent & BALL::MeanAtomInformationContent::operator= | ( | const MeanAtomInformationContent & | maic | ) |
Assignment operator