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SimpleBase Class Reference

QSAR molecular simple descriptors base class, this class implements some methods to calculate simple descriptors. More...

#include <simpleBase.h>

Inheritance diagram for SimpleBase:

Descriptor UnaryProcessor< AtomContainer > UnaryFunctor< AtomContainer, Processor::Result > AtomicPolarizabilities AtomInformationContent BondPolarizabilities FormalCharge MeanAtomInformationContent MolecularWeight NumberOfAromaticAtoms NumberOfAromaticBonds NumberOfAtoms NumberOfBonds NumberOfBoron NumberOfBromine NumberOfCarbon NumberOfChlorine NumberOfDoubleBonds NumberOfFlourine NumberOfHeavyAtoms NumberOfHeavyBonds NumberOfHydrogen NumberOfHydrogenBondAcceptors NumberOfHydrogenBondDonors NumberOfHydrophobicAtoms NumberOfIodine NumberOfNitrogen NumberOfOxygen NumberOfPhosphorus NumberOfRotatableBonds NumberOfRotatableSingleBonds NumberOfSingleBonds NumberOfSulfur NumberOfTripleBonds PrincipalMomentOfInertia PrincipalMomentOfInertiaX PrincipalMomentOfInertiaY PrincipalMomentOfInertiaZ RelNumberOfRotatableBonds RelNumberOfRotatableSingleBonds SizeOfSSSR VertexAdjacency VertexAdjacencyEquality List of all members.

Public Member Functions

Constructors and Destructors
 SimpleBase ()
 Default constructor.
 SimpleBase (const SimpleBase &sb)
 Copy constructor.
 SimpleBase (const String &name)
 Named constructor.
 SimpleBase (const String &name, const String &unit)
 Named unit constructor.
virtual ~SimpleBase ()
 Destructor.
Assignment
virtual SimpleBase & operator= (const SimpleBase &sb)
 Assignment operator.

Protected Member Functions

Predicates
bool isValid_ (AtomContainer &ac)
Accessors
void calculate_ (AtomContainer &ac)

Detailed Description

QSAR molecular simple descriptors base class, this class implements some methods to calculate simple descriptors.

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