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simpleDescriptors.h
Go to the documentation of this file.
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
//
#ifndef BALL_QSAR_SIMPLEDESCRIPTORS_H
#define BALL_QSAR_SIMPLEDESCRIPTORS_H
#ifndef BALL_QSAR_SIMPLEBASE_H
# include <BALL/QSAR/simpleBase.h>
#endif
namespace BALL
{
// 40 simple descriptors
class BALL_EXPORT MolecularWeight
: public SimpleBase
{
public:
BALL_CREATE(MolecularWeight)
MolecularWeight();
MolecularWeight(const MolecularWeight& mw);
virtual ~MolecularWeight();
MolecularWeight& operator = (const MolecularWeight& mw);
};
class BALL_EXPORT NumberOfBonds
: public SimpleBase
{
public:
BALL_CREATE(NumberOfBonds)
NumberOfBonds();
NumberOfBonds(const NumberOfBonds& nb);
virtual ~NumberOfBonds();
NumberOfBonds& operator = (const NumberOfBonds& nb);
};
class BALL_EXPORT NumberOfSingleBonds
: public SimpleBase
{
public:
BALL_CREATE(NumberOfSingleBonds)
NumberOfSingleBonds();
NumberOfSingleBonds(const NumberOfSingleBonds& nsb);
virtual ~NumberOfSingleBonds();
NumberOfSingleBonds& operator = (const NumberOfSingleBonds& nsb);
};
class BALL_EXPORT NumberOfDoubleBonds
: public SimpleBase
{
public:
BALL_CREATE(NumberOfDoubleBonds)
NumberOfDoubleBonds();
NumberOfDoubleBonds(const NumberOfDoubleBonds& ndb);
virtual ~NumberOfDoubleBonds();
NumberOfDoubleBonds& operator = (const NumberOfDoubleBonds& ndb);
};
class BALL_EXPORT NumberOfTripleBonds
: public SimpleBase
{
public:
BALL_CREATE(NumberOfTripleBonds)
NumberOfTripleBonds();
NumberOfTripleBonds(const NumberOfTripleBonds& ntb);
virtual ~NumberOfTripleBonds();
NumberOfTripleBonds& operator = (const NumberOfTripleBonds& ntb);
};
class BALL_EXPORT NumberOfAromaticBonds
: public SimpleBase
{
public:
BALL_CREATE(NumberOfAromaticBonds)
NumberOfAromaticBonds();
NumberOfAromaticBonds(const NumberOfAromaticBonds& nab);
virtual ~NumberOfAromaticBonds();
NumberOfAromaticBonds& operator = (const NumberOfAromaticBonds& nab);
};
class BALL_EXPORT NumberOfAtoms
: public SimpleBase
{
public:
BALL_CREATE(NumberOfAtoms)
NumberOfAtoms();
NumberOfAtoms(const NumberOfAtoms& na);
virtual ~NumberOfAtoms();
NumberOfAtoms& operator = (const NumberOfAtoms& na);
};
class BALL_EXPORT NumberOfBoron
: public SimpleBase
{
public:
BALL_CREATE(NumberOfBoron)
NumberOfBoron();
NumberOfBoron(const NumberOfBoron& nb);
virtual ~NumberOfBoron();
NumberOfBoron& operator = (const NumberOfBoron& nb);
};
class BALL_EXPORT NumberOfCarbon
: public SimpleBase
{
public:
BALL_CREATE(NumberOfCarbon)
NumberOfCarbon();
NumberOfCarbon(const NumberOfCarbon& nc);
virtual ~NumberOfCarbon();
NumberOfCarbon& operator = (const NumberOfCarbon& nc);
};
class BALL_EXPORT NumberOfNitrogen
: public SimpleBase
{
public:
BALL_CREATE(NumberOfNitrogen)
NumberOfNitrogen();
NumberOfNitrogen(const NumberOfNitrogen& nn);
virtual ~NumberOfNitrogen();
NumberOfNitrogen& operator = (const NumberOfNitrogen& nn);
};
class BALL_EXPORT NumberOfOxygen
: public SimpleBase
{
public:
BALL_CREATE(NumberOfOxygen)
NumberOfOxygen();
NumberOfOxygen(const NumberOfOxygen& no);
virtual ~NumberOfOxygen();
NumberOfOxygen& operator = (const NumberOfOxygen& no);
};
class BALL_EXPORT NumberOfFlourine
: public SimpleBase
{
public:
BALL_CREATE(NumberOfFlourine)
NumberOfFlourine();
NumberOfFlourine(const NumberOfFlourine& nf);
virtual ~NumberOfFlourine();
NumberOfFlourine& operator = (const NumberOfFlourine& nf);
};
class BALL_EXPORT NumberOfPhosphorus
: public SimpleBase
{
public:
BALL_CREATE(NumberOfPhosphorus)
NumberOfPhosphorus();
NumberOfPhosphorus(const NumberOfPhosphorus& np);
virtual ~NumberOfPhosphorus();
//7
NumberOfPhosphorus& operator = (const NumberOfPhosphorus& np);
};
class BALL_EXPORT NumberOfSulfur
: public SimpleBase
{
public:
BALL_CREATE(NumberOfSulfur)
NumberOfSulfur();
NumberOfSulfur(const NumberOfSulfur& ns);
virtual ~NumberOfSulfur();
NumberOfSulfur& operator = (const NumberOfSulfur& ns);
};
class BALL_EXPORT NumberOfChlorine
: public SimpleBase
{
public:
BALL_CREATE(NumberOfChlorine)
NumberOfChlorine();
NumberOfChlorine(const NumberOfChlorine& nc);
virtual ~NumberOfChlorine();
NumberOfChlorine& operator = (const NumberOfChlorine& nc);
};
class BALL_EXPORT NumberOfBromine
: public SimpleBase
{
public:
BALL_CREATE(NumberOfBromine)
NumberOfBromine();
NumberOfBromine(const NumberOfBromine& nb);
virtual ~NumberOfBromine();
NumberOfBromine& operator = (const NumberOfBromine& nb);
};
class BALL_EXPORT NumberOfIodine
: public SimpleBase
{
public:
BALL_CREATE(NumberOfIodine)
NumberOfIodine();
NumberOfIodine(const NumberOfIodine& ni);
virtual ~NumberOfIodine();
NumberOfIodine& operator = (const NumberOfIodine& ni);
};
class BALL_EXPORT NumberOfHydrogen
: public SimpleBase
{
public:
BALL_CREATE(NumberOfHydrogen)
NumberOfHydrogen();
NumberOfHydrogen(const NumberOfHydrogen& nh);
virtual ~NumberOfHydrogen();
NumberOfHydrogen& operator = (const NumberOfHydrogen& nh);
};
class BALL_EXPORT FormalCharge
: public SimpleBase
{
public:
BALL_CREATE(FormalCharge)
FormalCharge();
FormalCharge(const FormalCharge& fc);
virtual ~FormalCharge();
FormalCharge& operator = (const FormalCharge& fc);
};
class BALL_EXPORT NumberOfHeavyAtoms
: public SimpleBase
{
public:
BALL_CREATE(NumberOfHeavyAtoms)
NumberOfHeavyAtoms();
NumberOfHeavyAtoms(const NumberOfHeavyAtoms& nha);
virtual ~NumberOfHeavyAtoms();
NumberOfHeavyAtoms& operator = (const NumberOfHeavyAtoms& nha);
};
class BALL_EXPORT MeanAtomInformationContent
: public SimpleBase
{
public:
BALL_CREATE(MeanAtomInformationContent)
MeanAtomInformationContent();
MeanAtomInformationContent(const MeanAtomInformationContent& maic);
virtual ~MeanAtomInformationContent();
MeanAtomInformationContent& operator = (const MeanAtomInformationContent& maic);
};
class BALL_EXPORT AtomInformationContent
: public SimpleBase
{
public:
BALL_CREATE(AtomInformationContent)
AtomInformationContent();
AtomInformationContent(const AtomInformationContent& aic);
virtual ~AtomInformationContent();
AtomInformationContent& operator = (const AtomInformationContent& aic);
double compute(AtomContainer& ac);
};
class BALL_EXPORT NumberOfRotatableSingleBonds
: public SimpleBase
{
public:
BALL_CREATE(NumberOfRotatableSingleBonds)
NumberOfRotatableSingleBonds();
NumberOfRotatableSingleBonds(const NumberOfRotatableSingleBonds& nrsb);
virtual ~NumberOfRotatableSingleBonds();
NumberOfRotatableSingleBonds& operator = (const NumberOfRotatableSingleBonds& nrsb);
};
class BALL_EXPORT RelNumberOfRotatableSingleBonds
: public SimpleBase
{
public:
BALL_CREATE(RelNumberOfRotatableSingleBonds)
RelNumberOfRotatableSingleBonds();
RelNumberOfRotatableSingleBonds(const RelNumberOfRotatableSingleBonds& rnrsb);
virtual ~RelNumberOfRotatableSingleBonds();
RelNumberOfRotatableSingleBonds& operator = (const RelNumberOfRotatableSingleBonds& rnrsb);
double compute(AtomContainer& ac);
};
class BALL_EXPORT NumberOfAromaticAtoms
: public SimpleBase
{
public:
BALL_CREATE(NumberOfAromaticAtoms)
NumberOfAromaticAtoms();
NumberOfAromaticAtoms(const NumberOfAromaticAtoms& naa);
virtual ~NumberOfAromaticAtoms();
NumberOfAromaticAtoms& operator = (const NumberOfAromaticAtoms& naa);
};
class BALL_EXPORT NumberOfHeavyBonds
: public SimpleBase
{
public:
BALL_CREATE(NumberOfHeavyBonds)
NumberOfHeavyBonds();
NumberOfHeavyBonds(const NumberOfHeavyBonds& nhb);
virtual ~NumberOfHeavyBonds();
NumberOfHeavyBonds& operator = (const NumberOfHeavyBonds& nhb);
};
class BALL_EXPORT NumberOfRotatableBonds
: public SimpleBase
{
public:
BALL_CREATE(NumberOfRotatableBonds)
NumberOfRotatableBonds();
NumberOfRotatableBonds(const NumberOfRotatableBonds& nrb);
virtual ~NumberOfRotatableBonds();
NumberOfRotatableBonds& operator = (const NumberOfRotatableBonds& nrb);
};
class BALL_EXPORT RelNumberOfRotatableBonds
: public SimpleBase
{
public:
BALL_CREATE(RelNumberOfRotatableBonds)
RelNumberOfRotatableBonds();
RelNumberOfRotatableBonds(const RelNumberOfRotatableBonds& rnrb);
virtual ~RelNumberOfRotatableBonds();
RelNumberOfRotatableBonds& operator = (const RelNumberOfRotatableBonds& rnrb);
double compute(AtomContainer& ac);
};
class BALL_EXPORT VertexAdjacency
: public SimpleBase
{
public:
BALL_CREATE(VertexAdjacency)
VertexAdjacency();
VertexAdjacency(const VertexAdjacency& va);
virtual ~VertexAdjacency();
VertexAdjacency& operator = (const VertexAdjacency& va);
double compute(AtomContainer& ac);
};
class BALL_EXPORT VertexAdjacencyEquality
: public SimpleBase
{
public:
BALL_CREATE(VertexAdjacencyEquality)
VertexAdjacencyEquality();
VertexAdjacencyEquality(const VertexAdjacencyEquality& vae);
virtual ~VertexAdjacencyEquality();
VertexAdjacencyEquality& operator = (const VertexAdjacencyEquality& vae);
double compute(AtomContainer& ac);
};
class BALL_EXPORT NumberOfHydrogenBondAcceptors
: public SimpleBase
{
public:
BALL_CREATE(NumberOfHydrogenBondAcceptors)
NumberOfHydrogenBondAcceptors();
NumberOfHydrogenBondAcceptors(const NumberOfHydrogenBondAcceptors& nhba);
NumberOfHydrogenBondAcceptors(const String& expression);
virtual ~NumberOfHydrogenBondAcceptors();
/*_ Getter which returns the Expression string
*/
const String& getExpression() const;
/*_ Setter which sets the Expression string
*/
void setExpression(const String& expression);
/*_ This method return the number, which is calculated
using the Expression string.
*/
double compute(AtomContainer& ac);
NumberOfHydrogenBondAcceptors& operator = (const NumberOfHydrogenBondAcceptors& nhba);
private:
/*_ String which holds the expression.
*/
String expression_;
};
class BALL_EXPORT NumberOfHydrogenBondDonors
: public SimpleBase
{
public:
BALL_CREATE(NumberOfHydrogenBondDonors)
NumberOfHydrogenBondDonors();
NumberOfHydrogenBondDonors(const NumberOfHydrogenBondDonors& nhbd);
NumberOfHydrogenBondDonors(const String& expression);
virtual ~NumberOfHydrogenBondDonors();
/*_ Setter which sets the Expression string
*/
void setExpression(const String& expression);
/*_ Getter which returns the Expression string
*/
const String& getExpression() const;
/*_ Methods which returns the number calcualted from
the Expression string.
*/
double compute(AtomContainer& ac);
NumberOfHydrogenBondDonors& operator = (const NumberOfHydrogenBondDonors& nhbd);
private:
/*_ String which holds the expression.
*/
String expression_;
};
class BALL_EXPORT NumberOfHydrophobicAtoms
: public SimpleBase
{
public:
BALL_CREATE(NumberOfHydrophobicAtoms)
NumberOfHydrophobicAtoms();
NumberOfHydrophobicAtoms(const NumberOfHydrophobicAtoms& nha);
NumberOfHydrophobicAtoms(const String& expression);
virtual ~NumberOfHydrophobicAtoms();
/*_ Getter which returns the Expression string
*/
const String& getExpression() const;
/*_ Setter which set the Expression string
*/
void setExpression(const String& expression);
/*_ Method which computes the number from the
Expression string
*/
double compute(AtomContainer& ac);
NumberOfHydrophobicAtoms& operator = (const NumberOfHydrophobicAtoms& nha);
private:
/*_ String which holds the expression
*/
String expression_;
};
class BALL_EXPORT BondPolarizabilities
: public SimpleBase
{
public:
BALL_CREATE(BondPolarizabilities)
BondPolarizabilities();
BondPolarizabilities(const BondPolarizabilities& bp);
virtual ~BondPolarizabilities();
BondPolarizabilities& operator = (const BondPolarizabilities& bp);
};
class BALL_EXPORT AtomicPolarizabilities
: public SimpleBase
{
public:
BALL_CREATE(AtomicPolarizabilities)
AtomicPolarizabilities();
AtomicPolarizabilities(const AtomicPolarizabilities& ap);
virtual ~AtomicPolarizabilities();
AtomicPolarizabilities& operator = (const AtomicPolarizabilities& ap);
};
class BALL_EXPORT SizeOfSSSR
: public SimpleBase
{
public:
BALL_CREATE(SizeOfSSSR)
SizeOfSSSR();
SizeOfSSSR(const SizeOfSSSR& sizeofsssr);
virtual ~SizeOfSSSR();
SizeOfSSSR& operator = (const SizeOfSSSR& sssr);
};
class BALL_EXPORT PrincipalMomentOfInertia
: public SimpleBase
{
public:
BALL_CREATE(PrincipalMomentOfInertia)
PrincipalMomentOfInertia();
PrincipalMomentOfInertia(const PrincipalMomentOfInertia& pmi);
virtual ~PrincipalMomentOfInertia();
PrincipalMomentOfInertia& operator = (const PrincipalMomentOfInertia& pmi);
};
class BALL_EXPORT PrincipalMomentOfInertiaX
: public SimpleBase
{
public:
BALL_CREATE(PrincipalMomentOfInertiaX)
PrincipalMomentOfInertiaX();
PrincipalMomentOfInertiaX(const PrincipalMomentOfInertiaX& pmix);
virtual ~PrincipalMomentOfInertiaX();
PrincipalMomentOfInertiaX& operator = (const PrincipalMomentOfInertiaX& pmix);
};
class BALL_EXPORT PrincipalMomentOfInertiaY
: public SimpleBase
{
public:
BALL_CREATE(PrincipalMomentOfInertiaY)
PrincipalMomentOfInertiaY();
PrincipalMomentOfInertiaY(const PrincipalMomentOfInertiaY& pmiy);
virtual ~PrincipalMomentOfInertiaY();
PrincipalMomentOfInertiaY& operator = (const PrincipalMomentOfInertiaY& pmiy);
};
class BALL_EXPORT PrincipalMomentOfInertiaZ
: public SimpleBase
{
public:
BALL_CREATE(PrincipalMomentOfInertiaZ)
PrincipalMomentOfInertiaZ();
PrincipalMomentOfInertiaZ(const PrincipalMomentOfInertiaZ& pmiz);
virtual ~PrincipalMomentOfInertiaZ();
PrincipalMomentOfInertiaZ& operator = (const PrincipalMomentOfInertiaZ& pmiz);
};
} // namespace BALL
#endif // BALL_QSAR_SIMPLEDESCRIPTORS_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::AtomContainer
Definition atomContainer.h:32
BALL::AtomInformationContent::compute
double compute(AtomContainer &ac)
BALL::AtomInformationContent::AtomInformationContent
AtomInformationContent()
BALL::AtomicPolarizabilities::AtomicPolarizabilities
AtomicPolarizabilities()
BALL::BondPolarizabilities::BondPolarizabilities
BondPolarizabilities()
BALL::FormalCharge::FormalCharge
FormalCharge()
BALL::MeanAtomInformationContent::MeanAtomInformationContent
MeanAtomInformationContent()
BALL::MolecularWeight::MolecularWeight
MolecularWeight()
BALL::NumberOfAromaticAtoms::NumberOfAromaticAtoms
NumberOfAromaticAtoms()
BALL::NumberOfAromaticBonds::NumberOfAromaticBonds
NumberOfAromaticBonds()
BALL::NumberOfAtoms::NumberOfAtoms
NumberOfAtoms()
BALL::NumberOfBonds::NumberOfBonds
NumberOfBonds()
BALL::NumberOfBoron::NumberOfBoron
NumberOfBoron()
BALL::NumberOfBromine::NumberOfBromine
NumberOfBromine()
BALL::NumberOfCarbon::NumberOfCarbon
NumberOfCarbon()
BALL::NumberOfChlorine::NumberOfChlorine
NumberOfChlorine()
BALL::NumberOfDoubleBonds::NumberOfDoubleBonds
NumberOfDoubleBonds()
BALL::NumberOfFlourine::NumberOfFlourine
NumberOfFlourine()
BALL::NumberOfHeavyAtoms::NumberOfHeavyAtoms
NumberOfHeavyAtoms()
BALL::NumberOfHeavyBonds::NumberOfHeavyBonds
NumberOfHeavyBonds()
BALL::NumberOfHydrogenBondAcceptors::setExpression
void setExpression(const String &expression)
BALL::NumberOfHydrogenBondAcceptors::NumberOfHydrogenBondAcceptors
NumberOfHydrogenBondAcceptors()
BALL::NumberOfHydrogenBondAcceptors::compute
double compute(AtomContainer &ac)
BALL::NumberOfHydrogenBondAcceptors::getExpression
const String & getExpression() const
BALL::NumberOfHydrogenBondDonors::NumberOfHydrogenBondDonors
NumberOfHydrogenBondDonors()
BALL::NumberOfHydrogenBondDonors::getExpression
const String & getExpression() const
BALL::NumberOfHydrogenBondDonors::compute
double compute(AtomContainer &ac)
BALL::NumberOfHydrogenBondDonors::setExpression
void setExpression(const String &expression)
BALL::NumberOfHydrogen::NumberOfHydrogen
NumberOfHydrogen()
BALL::NumberOfHydrophobicAtoms::compute
double compute(AtomContainer &ac)
BALL::NumberOfHydrophobicAtoms::getExpression
const String & getExpression() const
BALL::NumberOfHydrophobicAtoms::NumberOfHydrophobicAtoms
NumberOfHydrophobicAtoms()
BALL::NumberOfHydrophobicAtoms::setExpression
void setExpression(const String &expression)
BALL::NumberOfIodine::NumberOfIodine
NumberOfIodine()
BALL::NumberOfNitrogen::NumberOfNitrogen
NumberOfNitrogen()
BALL::NumberOfOxygen::NumberOfOxygen
NumberOfOxygen()
BALL::NumberOfPhosphorus::NumberOfPhosphorus
NumberOfPhosphorus()
BALL::NumberOfRotatableBonds::NumberOfRotatableBonds
NumberOfRotatableBonds()
BALL::NumberOfRotatableSingleBonds::NumberOfRotatableSingleBonds
NumberOfRotatableSingleBonds()
BALL::NumberOfSingleBonds::NumberOfSingleBonds
NumberOfSingleBonds()
BALL::NumberOfSulfur::NumberOfSulfur
NumberOfSulfur()
BALL::NumberOfTripleBonds::NumberOfTripleBonds
NumberOfTripleBonds()
BALL::PrincipalMomentOfInertiaX::PrincipalMomentOfInertiaX
PrincipalMomentOfInertiaX()
BALL::PrincipalMomentOfInertiaY::PrincipalMomentOfInertiaY
PrincipalMomentOfInertiaY()
BALL::PrincipalMomentOfInertiaZ::PrincipalMomentOfInertiaZ
PrincipalMomentOfInertiaZ()
BALL::PrincipalMomentOfInertia::PrincipalMomentOfInertia
PrincipalMomentOfInertia()
BALL::RelNumberOfRotatableBonds::RelNumberOfRotatableBonds
RelNumberOfRotatableBonds()
BALL::RelNumberOfRotatableBonds::compute
double compute(AtomContainer &ac)
BALL::RelNumberOfRotatableSingleBonds::compute
double compute(AtomContainer &ac)
BALL::RelNumberOfRotatableSingleBonds::RelNumberOfRotatableSingleBonds
RelNumberOfRotatableSingleBonds()
BALL::SimpleBase::SimpleBase
SimpleBase()
BALL::SizeOfSSSR::SizeOfSSSR
SizeOfSSSR()
BALL::String
Definition string.h:57
BALL::VertexAdjacencyEquality::VertexAdjacencyEquality
VertexAdjacencyEquality()
BALL::VertexAdjacencyEquality::compute
double compute(AtomContainer &ac)
BALL::VertexAdjacency::VertexAdjacency
VertexAdjacency()
BALL::VertexAdjacency::compute
double compute(AtomContainer &ac)
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
BALL
Definition constants.h:13
simpleBase.h