BALL
1.5.0
Class List
Here are the classes, structs, unions and interfaces with brief descriptions:
[detail level
1
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]
►
N
BALL
►
N
Exception
C
GeneralException
C
IndexUnderflow
C
SizeUnderflow
C
IndexOverflow
C
InvalidArgument
C
InvalidRange
C
InvalidSize
C
OutOfRange
C
InvalidFormat
C
IllegalSelfOperation
C
NullPointer
C
InvalidIterator
C
IncompatibleIterators
C
NotImplemented
C
IllegalTreeOperation
C
OutOfMemory
C
BufferOverflow
C
DivisionByZero
C
OutOfGrid
C
FileNotFound
C
IllegalPosition
C
ParseError
C
Precondition
C
Postcondition
C
InvalidOption
Exception
to be thrown if an invalid option is given
C
TooManyErrors
Exception
to be thrown if too many errors occur, e.g. in
ForceField
C
TooManyBonds
Exception
to be thrown if too many bonds for one atom
C
CUDAError
C
NoBufferAvailable
C
FormatUnsupported
C
NotInitialized
C
GlobalExceptionHandler
C
RingProcessorException
►
N
GRAPH
C
UndoEliminateOperation
C
IllegalStateException
C
UnconnectedGraphException
C
GraphTraits
C
EditableEdgeCopier
C
EditableVertexCopier
C
PostOrderFolding
►
N
PDB
C
RecordTypeFormat
C
Residue
C
RecordUNKNOWN
C
RecordANISOU
C
RecordATOM
C
RecordAUTHOR
C
RecordCAVEAT
C
RecordCISPEP
C
RecordCOMPND
C
RecordCONECT
C
RecordCON06
C
RecordCON061
C
RecordCON062
C
RecordCON063
C
RecordCON064
►
C
RecordCRYST1
C
UnitCell
►
C
RecordDBREF
C
EndingDatabaseSegment
C
EndingSequence
C
InitialDatabaseSegment
C
InitialSequence
C
RecordEND
C
RecordENDMDL
C
RecordEXPDTA
C
RecordFORMUL
C
RecordFTNOTE
C
RecordHEADER
C
RecordHELIX
C
RecordHET
C
RecordHETATM
C
RecordHETNAM
C
RecordHETSYN
►
C
RecordHYDBND
C
HydrogenAtom
C
HydrogenPartnerAtom
C
RecordJRNL
C
RecordKEYWDS
►
C
RecordLINK
C
LinkPartner
C
RecordMASTER
C
RecordMODEL
C
RecordMODRES
C
RecordMTRIX1
C
RecordMTRIX2
C
RecordMTRIX3
C
RecordOBSLTE
C
RecordORIGX1
C
RecordORIGX2
C
RecordORIGX3
C
RecordREMARK
C
RecordREVDAT
C
RecordSCALE1
C
RecordSCALE2
C
RecordSCALE3
C
RecordSEQADV
C
RecordSEQRES
C
RecordSHEET
C
RecordSIGATM
C
RecordSIGUIJ
C
RecordSITE
►
C
RecordSLTBRG
C
PartnerAtom
C
RecordSOURCE
C
RecordSPRSDE
C
RecordSSBOND
C
RecordTER
C
RecordTITLE
C
RecordTURN
C
RecordTVECT
C
BookKeeping
►
C
Structure
C
AtomEntry
C
ConectAtomList
C
NCSMatrix
C
UnitCellInfo
C
AdditionalAtomInfo
►
N
Peptides
C
AminoAcidDescriptor
C
PeptideBuilder
►
C
NameConverter
This class provides conversion of atom names between naming schemata
C
Default
Default
values for options
C
Option
Option
names
►
N
QSAR
►
N
Exception
C
InvalidActivityID
C
PropertyError
C
SingularMatrixError
C
InconsistentUsage
C
KernelParameterError
C
WrongDataType
C
NoPCAVariance
C
ModelParameterError
C
TooManyPLSComponents
C
WrongFileFormat
C
FeatureSelectionParameterError
C
ConfigurationReadingError
C
ALLModel
C
AutomaticModelCreator
C
BayesModel
C
ClassificationModel
C
ClassificationValidation
C
InputConfiguration
C
InputPartitioningConfiguration
C
ModelConfiguration
C
FeatureSelectionConfiguration
C
ValidationConfiguration
C
PredictionConfiguration
C
ConfigIO
C
FeatureSelection
C
GPModel
C
Kernel
C
KernelModel
C
KNNModel
C
KPCRModel
C
KPLSModel
C
LatentVariableModel
C
LDAModel
C
LibsvmModel
C
LinearModel
C
LogitModel
C
MLRModel
C
Model
C
ModelFactory
C
NBModel
C
NonLinearModel
C
OPLSModel
C
PCRModel
C
PLSModel
C
QSARData
C
RegistryEntry
C
Registry
C
RegressionModel
C
RegressionValidation
C
RRModel
C
SNBModel
C
Statistics
C
SVMModel
C
SVRModel
C
Validation
►
N
SimpleDownloaderHelper
C
HelperThread
C
DLThread
C
UPThread
C
BasicHelper
C
DLArrayHelper
C
DLHelper
►
N
VIEW
C
ColorExtension2
C
MultiColorExtension
C
ColorHSV
C
ColorMap
C
ColorRGBA
►
C
ColorUnit
C
NotInHexFormat
C
ColorUnitHue
C
Dataset
C
DatasetController
C
RaytraceableGrid
C
RegularData3DController
C
TrajectoryController
C
DockResultController
C
VectorGridController
C
RaytraceableGridController
C
Vertex
C
Vertex2
C
AmberConfigurationDialog
C
AssignBondOrderConfigurationDialog
C
AssignBondOrderResultsDialog
►
C
AtomOverview
C
ApplyProcessor
C
OverviewProcessor
C
BondProperties
C
CharmmConfigurationDialog
C
ClippingDialog
C
ColoringSettingsDialog
C
CompositeProperties
C
ContourSurfaceDialog
C
DisplayProperties
C
DockDialog
C
DockProgressDialog
►
C
DockResultDialog
C
Compare_
C
DownloadElectronDensity
C
DownloadPDBFile
C
EditSettings
C
EditSingleShortcut
C
ExportGeometryDialog
C
FDPBDialog
C
FieldLinesDialog
C
GenerateCrystalDialog
C
GeometricFitDialog
C
GridVisualizationDialog
C
LabelDialog
C
LightSettings
C
MainControlPreferences
C
MaterialSettings
C
MinimizationDialog
C
MMFF94ConfigurationDialog
C
ModelSettingsDialog
C
ModifyRepresentationDialog
C
MolecularDynamicsDialog
C
MolecularFileDialog
C
NetworkPreferences
C
OpenSavePreferences
C
ParsedFunctionDialog
C
PeptideDialog
C
PluginModel
C
PluginDirectoryModel
C
PluginDialog
C
Preferences
C
PTEDialog
►
C
PubChemDialog
C
ParsedResult_
C
PythonSettings
C
RaytraceableContourSurfaceDialog
C
ServerPreferences
C
SetCamera
C
SetClippingPlane
C
ShortcutDialog
C
SnapshotVisualisationDialog
C
StageSettings
C
StereoSettingsDialog
C
UndoManagerDialog
C
ButtonEvent
C
DeviceEvent
C
FakeDriver
C
HeadTrackingEvent
C
InputDeviceDriver
C
InputPlugin
C
MotionTrackingEvent
C
NotificationEvent
C
TransformationEvent6D
C
ClippingPlane
C
LogEvent
Event class used for thread safe output to logview
C
CompositeManager
C
ConnectionObject
C
EditOperation
C
GeometricObject
C
IconLoader
C
MainControl
C
Message
C
DatasetMessage
C
CompositeMessage
C
SceneMessage
C
GenericSelectionMessage
C
ControlSelectionMessage
C
NewSelectionMessage
C
GeometricObjectSelectionMessage
C
RepresentationMessage
Base class for all messages concerning a
Representation
C
MolecularTaskMessage
C
ShowDisplayPropertiesMessage
C
CreateRepresentationMessage
C
DeselectControlsMessage
C
TransformationMessage
C
FinishedSimulationMessage
C
SyncClippingPlanesMessage
C
ShowHelpMessage
C
RegisterHelpSystemMessage
C
DockingFinishedMessage
Message
to notify docking has finished
C
ModelInformation
C
EditMode
C
InteractionMode
C
InteractionModeManager
C
MoveMode
C
PickingMode
C
RotateMode
C
ModularWidget
►
C
PreferencesEntry
C
ExtendedPreferencesObject
C
Representation
C
RepresentationManager
►
C
ServerWidget
C
BALLViewServer
C
NotCompositeObject
C
ShortcutRegistry
C
SnapshotManagerInterface
C
LightSource
►
C
Stage
C
Material
C
RaytracingMaterial
C
MessageEvent
C
BALLThread
C
CalculateFDPBThread
C
GenerateCrystalThread
C
UpdateRepresentationThread
C
SimulationThread
C
EnergyMinimizerThread
Thread for EnergyMinimization
C
MDSimulationThread
Thread for MDSimulation
C
DockingThread
Thread for Docking
C
UIOperationMode
C
AtomBondModelBaseProcessor
►
C
AddBackboneModel
C
ModelPart
C
AddBallAndStickModel
C
AddCartoonModel
C
ColorByGridProcessor
C
ColorProcessor
C
InterpolateColorProcessor
C
FieldLineCreator
C
ForceModel
C
HBondModelProcessor
C
LabelModel
C
AddLineModel
C
ModelProcessor
C
ElementColorProcessor
C
ResidueNumberColorProcessor
C
PositionColorProcessor
C
ChainColorProcessor
C
MoleculeColorProcessor
C
ResidueNameColorProcessor
C
AtomChargeColorProcessor
C
AtomDistanceColorProcessor
C
CustomColorProcessor
C
TemperatureFactorColorProcessor
C
OccupancyColorProcessor
C
ForceColorProcessor
C
SecondaryStructureColorProcessor
C
ResidueTypeColorProcessor
C
AddSurfaceModel
C
AddVanDerWaalsModel
C
InputDevPluginHandler
C
ModularWidgetPlugin
C
ModularWidgetPluginHandler
C
ConfigDialog
C
VIEWPlugin
C
Box
C
Disc
C
GridVisualisation
C
Label
C
Line
C
Mesh
C
MultiLine
C
Point
►
C
QuadMesh
C
Quadruple
C
SimpleBox
C
Sphere
C
Tube
C
TwoColoredLine
C
TwoColoredTube
C
Camera
►
C
GLDisplayList
C
DisplayListRedeclaration
C
NestedDisplayList
C
NoDisplayListAvailable
C
GLOffscreenTarget
C
GLRenderWindow
C
ChannelFormat
C
PixelFormat
C
BufferedRenderer
C
CudaVolumeRenderer
►
C
GLRenderer
C
WrongModes
►
C
POVRenderer
C
POVRendererClippingPlane
C
RaytracingRenderer
C
Renderer
►
C
RTfactRenderer
C
RTfactData
C
STLRenderer
C
TilingRenderer
C
VRMLRenderer
►
C
XML3DRenderer
C
XML3DRendererClippingPlane
C
RenderSetup
C
RenderToBufferFinishedEvent
C
Resolution
C
FrameBufferFormat
C
FrameBuffer
C
RenderTarget
C
TRenderWindow
C
MeshBuffer
C
ColorButton
C
ColorTable
C
DatasetControl
C
DockingController
C
DockWidget
C
FileObserver
C
TreeWidget
C
GenericControl
C
GeometricControl
C
GridColorWidget
C
MyTextBrowser
C
HelpViewer
C
ComboBoxDelegate
C
HotkeyTable
C
HTMLPage
C
HTMLViewErrorWidget
C
HTMLView
C
HTMLViewDock
C
DragLogView
C
LogView
C
MolecularControl
C
MolecularStructure
C
PropEditorWidget
C
BoolEditorWidget
C
IntEditorWidget
C
UIntEditorWidget
C
FloatEditorWidget
C
DoubleEditorWidget
C
StringEditorWidget
C
PropDeleteWidget
C
PDBInfoEditorWidget
C
PropertyEditor
C
PythonHighlighter
C
PythonValidator
C
RunPythonThread
C
Hotkey
C
PyWidget
C
Scene
C
AnimationThread
►
C
SDWidget
C
Default
Default
values for options
C
Option
Option
names
C
ShortcutTableView
C
ShortcutTableModel
C
TestFramework
►
C
TextEditorWidget
C
LineNumbers
C
DemoTutorialDialog
C
GlobalInitializer
►
C
LogStreamBuf
C
LoglineStruct
C
StreamStruct
C
LogStreamNotifier
C
LogStream
C
VersionInfo
C
AutoDeletable
C
UnaryFunctor
C
BinaryFunctor
C
BaseIterator
C
ConstBidirectionalIterator
C
BidirectionalIterator
Mutable bidirectional iterator
►
C
Client
C
InvalidClient
C
NoPersistentObject
C
Comparator
►
C
Composite
C
AncestorIteratorTraits
C
ChildCompositeIteratorTraits
C
CompositeIteratorTraits
C
Embeddable
►
C
EnumeratorIndex
C
IncompatibleIndex
►
C
Enumerator
C
IteratorTraits_
C
Factory
C
ConstForwardIterator
C
ForwardIterator
C
MolecularInformation
C
MoleculeObjectCreator
C
Object
C
ObjectCreator
C
PersistenceManager
C
PersistentObject
C
UnaryPredicate
C
BinaryPredicate
C
PreferencesObject
C
Processor
C
UnaryProcessor
C
ConstUnaryProcessor
C
BinaryProcessor
C
ConstBinaryProcessor
C
NamedProperty
C
PropertyManager
C
ConstRandomAccessIterator
C
RandomAccessIterator
C
Selectable
C
TextPersistenceManager
C
PreciseTime
C
TimeStamp
C
Visitor
C
XDRPersistenceManager
►
C
Bit
C
IllegalOperation
C
BitVector
C
TContour
C
TContourLine
►
C
TContourSurface
C
Cube
C
MolecularGraph
►
C
TreeWidthImplementation
C
FillInHeuristic
C
GeneralLowerBoundAlgorithm
Generic lower bound algorithm on graphs
C
GreedyX
C
MinorMinWidthCriterion
C
MinorMinWidthReducer
►
C
QuickBB
C
QuickBBState
C
TreeDecompositionBuilder
►
C
TreeWidth
C
BagContentWriter
C
ComponentFilter_
►
C
HashGrid3
Three-dimensional Hash Grid Class
C
BoxIteratorTraits
►
C
HashGridBox3
C
BoxIteratorTraits
C
DataIteratorTraits
►
C
HashMap
HashMap
class based on the STL map (containing serveral convenience functions)
C
IllegalKey
HashMap
illegal key exception
►
C
HashSet
C
IllegalKey
C
IteratorTraits
C
Node
C
List
C
Options
C
Quadruple
►
C
TRegularData1D
C
BlockValueType
The block data type for reading and writing binary data
►
C
TRegularData2D
C
BlockValueType
The block data type for reading and writing binary data
C
IndexType
The index type used to refer to a specific element in the grid (x-, and y-index)
►
C
TRegularData3D
C
BlockValueType
The block data type for reading and writing binary data
C
IndexType
The index type used to refer to a specific element in the grid (x-, y-, and z-index)
C
RegularExpression
C
String
►
C
Substring
C
InvalidSubstring
C
UnboundSubstring
C
StringHashMap
C
Triple
C
Conformation
C
ConformationSet
C
Constraint
C
ReferenceArea
C
PharmacophoreConstraint
C
DockingAlgorithm
►
C
DockResult
C
Compare_
C
Scoring_
C
FlexDefinition
C
FlexibleMolecule
C
GridAnalysis
►
C
PoseClustering
Computation of clusters of docking poses
C
ClusterProperties
C
ClusterTreeNodeComparator
C
ClusterTreeWriter_
C
Default
Default
values for options
C
Option
Option
names
C
PosePointer
C
RigidTransformation
C
Receptor
►
C
Result
C
ResultData
C
SideChainOptimizer
►
C
StaticLigandFragment
C
Connection
C
StructurePreparer
C
DockProblem
►
C
EvolutionaryDocking
C
Default
C
Option
C
GenericGene
C
DoubleGene
C
QuaternionGene
C
GeneticAlgorithm
C
GeneticIndividual
C
GenericParameter
C
DoubleParameter
C
QuaternionParameter
C
RotateBond
C
RotateBonds
►
C
GeometricFit
C
Default
C
Option
C
Peak_
C
RotationAngles_
►
C
IMGDock
C
Default
C
Option
C
ComposedEnergyProcessor
C
EnergyProcessor
C
AmiraMeshFile
C
AntechamberFile
C
Bruker1DFile
C
Bruker2DFile
C
CCP4File
►
C
CIFFile
C
Datablock
C
Datacontent
C
Item
C
SaveFrame
C
State
C
CommandlineParser
C
DCDFile
C
DockResultFile
C
DSN6File
►
C
GAMESSDatFile
C
block
C
State
►
C
GAMESSLogFile
C
State
C
GenericMolFile
C
HINFile
►
C
HMOFile
C
HMOCharge
►
C
INIFile
C
IteratorTraits_
Interface for the LineIterator
C
Section
►
C
JCAMPFile
C
JCAMPValue
C
KCFFile
C
LineBasedFile
►
C
MOL2File
C
AtomStruct
C
BondStruct
C
CommentStruct
C
MoleculeStruct
C
SetStruct
A class used for storing TRIPOS sets
C
SubstructureStruct
►
C
MOLFile
C
AtomStruct
C
BondStruct
C
CountsStruct
C
Property
C
MolFileFactory
C
MOPACInputFile
C
MOPACOutputFile
►
C
NMRStarFile
This class provides methods for reading and assigning chemical shifts
C
BALLToBMRBMapper
C
EntryInformation
►
C
MolecularSystem
C
ChemicalUnit
C
RelatedDB
►
C
MonomericPolymer
C
HomologDB
Database with homolog entries
C
NMRAtomData
C
NMRAtomDataSet
C
NMRSpectrometer
►
C
Sample
C
Component
C
SampleCondition
C
ShiftReferenceElement
C
ShiftReferenceSet
C
Parameters
C
ParameterSection
►
C
ParamFile
C
ParameterDescription
►
C
PDBFile
C
Default
C
Option
C
PDBInfo
C
PDBRecords
C
PubChemDownloader
Downloads PubChem entries
►
C
ResourceEntry
C
IteratorTraits_
C
ResourceFile
C
SCWRLRotamerFile
Reads Dunbrack/SCWRL rotamer library files
C
SDFile
C
TrajectoryFile
C
TrajectoryFileFactory
►
C
TRRFile
C
TRRHeader
C
XYZFile
►
C
Atom
C
BondIteratorTraits
C
AtomContainer
C
AtomContainerIteratorTraits
C
AtomIteratorTraits
►
C
Bond
C
NotBound
C
Chain
C
ChainIteratorTraits
C
Expression
►
C
ExpressionParser
C
State
C
SyntaxTree
C
ExpressionPredicate
C
ExpressionTree
C
Fragment
C
FragmentIteratorTraits
C
CompositeIteratorTraits
C
MolecularInteractions
C
Molecule
C
MoleculeIteratorTraits
C
NucleicAcid
C
NucleicAcidIteratorTraits
C
Nucleotide
C
NucleotideIteratorTraits
C
PDBAtom
C
PDBAtomIteratorTraits
C
KernelPredicate
Kernel predicate class
C
KernelPredicate< Atom >
C
KernelPredicate< Molecule >
C
KernelPredicate< Protein >
C
KernelPredicate< Fragment >
C
KernelPredicate< Residue >
C
KernelPredicate< Chain >
C
Protein
C
ProteinIteratorTraits
C
Element
►
C
PTE_
C
SymbolToElement
C
Residue
C
ResidueIteratorTraits
C
SecondaryStructure
C
SecondaryStructureIteratorTraits
C
Selector
C
TruePredicate
C
FalsePredicate
C
SelectedPredicate
C
AtomNamePredicate
C
AtomTypePredicate
C
ElementPredicate
C
ResiduePredicate
C
ResidueIDPredicate
C
ProteinPredicate
C
ChainPredicate
C
SecondaryStructurePredicate
C
SolventPredicate
C
MoleculePredicate
C
BackBonePredicate
C
NucleicAcidPredicate
C
NucleotidePredicate
C
InRingPredicate
C
NumberOfBondsPredicate
C
SingleBondsPredicate
C
DoubleBondsPredicate
C
TripleBondsPredicate
C
AromaticBondsPredicate
►
C
ConnectedToPredicate
C
CTPNode
C
SpHybridizedPredicate
C
Sp2HybridizedPredicate
C
Sp3HybridizedPredicate
C
ChargePredicate
C
AxialPredicate
C
Conformation4C1Predicate
C
RingFinder
C
SMARTSPredicate
C
System
C
TAngle
C
TBox3
C
TCircle3
C
CubicSpline1D
C
CubicSpline2D
C
TFFT1D
C
TFFT2D
C
TFFT3D
C
DoubleTraits
C
FloatTraits
C
LongDoubleTraits
C
ConstantFunction
C
MutableConstant
C
Addition
C
Subtraction
C
Product
C
Division
C
Reciprocal
C
SquareFunction
C
CubicFunction
C
MutablePower
C
TLine3
C
TMatrix4x4
Default Type
C
NumericalIntegrator
C
ParsedFunction
C
PiecewiseFunction
C
PiecewisePolynomial
C
TPlane3
C
TQuaternion
C
RombergIntegrator
C
TSimpleBox3
C
TSphere3
►
C
TSurface
C
Triangle
C
TVector2
C
TVector3
C
TVector4
►
C
AmberFF
C
Default
C
Option
C
AmberBend
C
AmberNonBonded
C
AmberStretch
►
C
AmberTorsion
C
SingleAmberTorsion
►
C
GAFFCESParser
►
C
APSMatcher
C
APSTerm
C
CESelementConnectionPredicate
C
CESelementPredicate
C
CESPredicate
C
CESwildcardsConnectionPredicate
C
CESwildcardsPredicate
C
State
C
TruePredicate
►
C
GAFFTypeProcessor
C
Default
C
Option
C
TypeDefinition
Nested class definitions
►
C
CharmmFF
C
Default
C
Option
C
CharmmBend
C
CharmmImproperTorsion
C
CharmmNonBonded
C
CharmmStretch
►
C
CharmmTorsion
C
SingleCharmmTorsion
C
AssignBaseProcessor
Only used for deriving interface
C
AssignTypeProcessor
C
AssignTypeNameProcessor
C
AtomVector
C
BendComponent
C
ChargeRuleProcessor
C
ForceField
C
ForceFieldComponent
C
Gradient
►
C
PeriodicBoundary
C
Default
Default
values
C
Option
C
RadiusRuleProcessor
C
RuleEvaluator
C
RuleProcessor
C
SnapShot
►
C
SnapShotManager
C
Default
Local class for handling default values for the options
C
Option
Local class for handling options
C
StretchComponent
C
TypenameRuleProcessor
C
TypeRuleProcessor
►
C
CanonicalMD
C
AuxFactors
Helper class containing auxiliary factors
►
C
MicroCanonicalMD
C
AuxFactors
►
C
MolecularDynamics
C
Default
C
Option
►
C
ConjugateGradientMinimizer
C
Default
C
Option
►
C
EnergyMinimizer
C
Default
C
Option
C
LineSearch
►
C
ShiftedLVMMMinimizer
C
Default
C
Option
C
SteepestDescentMinimizer
►
C
StrangLBFGSMinimizer
C
Default
C
Option
►
C
MMFF94
C
Default
C
Option
►
C
MMFF94NonBonded
C
NonBondedPairData
►
C
MMFF94OutOfPlaneBend
C
OutOfPlaneBend
C
MMFF94ParametersBase
C
MMFF94AtomTypeEquivalences
C
MMFF94AtomType
Class to store the values of an atom type from MMFFPROP.PAR
C
MMFF94AtomTypes
►
C
MMFF94StretchParameters
C
BondData
C
EmpiricalBondData
C
MMFF94BendParameters
C
MMFF94StretchBendParameters
C
MMFF94TorsionParameters
C
MMFF94PlaneParameters
►
C
MMFF94VDWParameters
C
VDWEntry
C
MMFF94ESParameters
►
C
MMFF94AtomTyper
C
AromaticType
C
MMFF94ChargeProcessor
►
C
MMFF94StretchBend
C
Bend
See MMFFANG.PAR
C
Stretch
C
StretchBend
►
C
MMFF94Torsion
C
Torsion
See MMFFTOR.PAR
C
AtomTypes
►
C
CharmmEEF1
C
Data
C
Values
►
C
CosineTorsion
C
Data
C
SingleData
C
SingleValues
C
Values
C
ForceFieldParameters
►
C
LennardJones
C
Data
C
Values
►
C
Potential1210
C
Data
C
Values
►
C
QuadraticAngleBend
C
Data
C
Values
►
C
QuadraticBondStretch
C
Data
C
Values
►
C
QuadraticImproperTorsion
C
Data
C
Values
►
C
ResidueTorsions
C
Data
C
Templates
C
AnisotropyShiftProcessor
C
ClearShiftProcessor
C
CreateSpectrumProcessor
C
EFShiftProcessor
►
C
EmpiricalHSShiftProcessor
C
Default
Default
values for options
C
Option
Option
names
C
PropertiesForShift_
C
ShiftHyperSurface_
C
Experiment
C
SimpleExperiment1D
C
HaighMallionShiftProcessor
C
HBondShiftProcessor
►
C
JohnsonBoveyShiftProcessor
C
Ring
C
Peak
C
PeakList
C
RandomCoilShiftProcessor
C
ShiftModel
C
ShiftModel1D
C
ShiftModel2D
C
ShiftModule
C
Spectrum
C
BALLPlugin
C
PluginHandler
C
PluginManager
C
PyColorRGBAVector
C
PyCompositeList
C
Constant
C
PyDatasetVector
C
PyIndexList
C
PyCAPIKernel
C
PyInterpreter
C
PyKernel
C
PyServer
►
C
AromaticityProcessor
This processor provides methods for detection and assignment of aromaticity
C
Default
Default
values for options
C
Option
Option
names
C
ConnectivityBase
C
ZagrebIndex
C
BalabanIndexJ
C
Descriptor
C
PartialChargeBase
C
TotalPositivePartialCharge
C
TotalNegativePartialCharge
C
RelPositivePartialCharge
C
RelNegativePartialCharge
C
PartialChargeProcessor
►
C
RingPerceptionProcessor
C
PathMessage_
C
TNode_
C
SimpleBase
C
MolecularWeight
C
NumberOfBonds
C
NumberOfSingleBonds
C
NumberOfDoubleBonds
C
NumberOfTripleBonds
C
NumberOfAromaticBonds
C
NumberOfAtoms
C
NumberOfBoron
C
NumberOfCarbon
C
NumberOfNitrogen
C
NumberOfOxygen
C
NumberOfFlourine
C
NumberOfPhosphorus
C
NumberOfSulfur
C
NumberOfChlorine
C
NumberOfBromine
C
NumberOfIodine
C
NumberOfHydrogen
C
FormalCharge
C
NumberOfHeavyAtoms
C
MeanAtomInformationContent
C
AtomInformationContent
C
NumberOfRotatableSingleBonds
C
RelNumberOfRotatableSingleBonds
C
NumberOfAromaticAtoms
C
NumberOfHeavyBonds
C
NumberOfRotatableBonds
C
RelNumberOfRotatableBonds
C
VertexAdjacency
C
VertexAdjacencyEquality
C
NumberOfHydrogenBondAcceptors
C
NumberOfHydrogenBondDonors
C
NumberOfHydrophobicAtoms
C
BondPolarizabilities
C
AtomicPolarizabilities
C
SizeOfSSSR
C
PrincipalMomentOfInertia
C
PrincipalMomentOfInertiaX
C
PrincipalMomentOfInertiaY
C
PrincipalMomentOfInertiaZ
C
SurfaceBase
C
PositiveVdWSurface
C
NegativeVdWSurface
C
PositivePolarVdWSurface
C
NegativePolarVdWSurface
C
HydrophobicVdWSurface
C
PolarVdWSurface
C
RelPositiveVdWSurface
C
RelNegativeVdWSurface
C
RelPositivePolarVdWSurface
C
RelNegativePolarVdWSurface
C
RelHydrophobicVdWSurface
C
RelPolarVdWSurface
C
VdWVolume
C
Density
C
VdWSurface
C
ScoringBaseFunction
C
DiffGridBasedScoring
C
DifferentiableScoringFunction
C
FermiBaseFunction
►
C
GridBasedScoring
C
Default
C
GridSetsResult
C
Option
C
LinearBaseFunction
C
Rescorer
C
ScoreGridSet
C
ScoringComponent
►
C
ScoringFunction
C
Default
C
Option
C
Result
►
C
ScoringOptimizer
C
Result
C
AdvancedElectrostatic
►
C
AromaticRingStacking
C
Default
C
Option
C
BurialDepth
►
C
BuriedPolar
C
Default
C
Option
►
C
CHPI
C
AromaticRing
C
CHGroup
C
Default
C
Option
►
C
CHPISlick
C
AromaticRing
C
CHGroup
C
Default
C
Option
C
Electrostatic
C
FragmentationalSolvation
C
FresnoTypes
►
C
HydrogenBond
C
Default
C
Option
►
C
HydrogenBondSlick
C
Default
C
Option
►
C
Lipophilic
C
Default
C
Option
►
C
NonpolarSolvation
C
Default
C
Option
C
PB
►
C
PLP
C
NonBondedPairData
C
Polarity
►
C
PolarSolvation
C
Default
C
Option
C
RotationalEntropy
C
Solvation
C
VanDerWaals
►
C
VanDerWaalsSlick
C
Default
C
Option
C
AmberEvaluation
C
EnergeticEvaluation
C
ForceFieldEvaluation
C
GridedMM
C
GridedPLP
C
MMScoring
C
PBScoring
C
PLPScoring
C
RandomEvaluation
►
C
Rescoring
C
RescoreQSARData
C
Rescoring1D
C
Rescoring3D
C
Rescoring4D
►
C
SLICKEnergy
C
Default
C
Option
►
C
SLICKScore
C
Default
C
Option
C
ClaverieParameter
►
C
ElectrostaticPotentialCalculator
C
Default
C
Option
►
C
GeneralizedBornModel
C
Default
C
Option
►
C
Pair6_12InteractionEnergyProcessor
C
Default
C
Option
►
C
Pair6_12RDFIntegrator
C
Default
C
Option
►
C
PairExpInteractionEnergyProcessor
C
Default
C
Option
►
C
PairExpRDFIntegrator
C
Default
C
Option
►
C
PCMCavFreeEnergyProcessor
C
Default
C
Option
►
C
PierottiCavFreeEnergyProcessor
C
Default
C
Option
►
C
FDPB
C
Boundary
C
ChargeDistribution
C
Default
C
DielectricSmoothing
C
FastAtomStruct
C
Option
►
C
ReissCavFreeEnergyProcessor
C
Default
C
Option
C
SolventAtomDescriptor
C
SolventDescriptor
C
SolventParameter
►
C
UhligCavFreeEnergyProcessor
C
Default
C
Option
C
AddHydrogenProcessor
►
C
AssignBondOrderProcessor
Assignment of bond orders from topology information
C
Algorithm
C
Default
Default
values for options
C
Option
Option
names
C
AtomBijection
C
AtomTyper
►
C
BinaryFingerprintMethods
This class provides efficient similarity calculation functionality for 2D binary fingerprints
C
Default
C
Option
►
C
BindingPocketProcessor
C
Default
C
Option
►
C
AStarBondOrderStrategy
C
Default
C
Heuristic
C
Option
Option
names
C
BondOrderAssignment
A solution to the bond order assignment problem
C
BondOrderAssignmentStrategy
Base class for bond order assignment algorithms
►
C
BranchAndBoundBondOrderStrategy
C
Default
C
Option
Option
names
►
C
FPTBondOrderStrategy
C
AdditionalBagProperties_
C
Assignment_
C
BackTrackingState_
C
ComputingData_
C
Default
Default
option values
►
C
DPBackTracking_
C
StateComparator_
C
DPBackTrackingCombiner_
C
DPConfig_
C
DPJoinMapComparator_
C
DPTable_
C
EdgeComparator_
C
FPTBondOrderAssignment_
C
Option
Option
names
C
ILPBondOrderStrategy
►
C
KGreedyBondOrderStrategy
C
Default
C
Option
Option
names
C
PartialBondOrderAssignment
A full or partial solution to the AStar-based bond order assignment problem
►
C
BuildBondsProcessor
C
Default
Default
values for options
C
Option
Option
names
C
ConnectedComponentsProcessor
Computation of the connected components of the molecular graph
C
ClearChargeProcessor
C
ClearRadiusProcessor
C
AssignRadiusProcessor
C
AssignChargeProcessor
C
DisulfidBondProcessor
C
DNAMutator
►
C
FragmentDB
►
C
BuildBondsProcessor
C
Connection
C
NoFragmentNode
C
NormalizeNamesProcessor
C
BoundingBoxProcessor
C
GeometricCenterProcessor
C
FragmentDistanceCollector
C
TranslationProcessor
C
TransformationProcessor
C
GraphVertex
C
GraphFace
C
GraphTriangle
C
GraphEdge
►
C
HBondProcessor
Computation of hydrogen bonds from topology information
C
Default
Default
values for options
C
HBond
C
Option
Option
names
C
PredictionMethod
Default
values for options
C
ResidueData
►
C
HybridisationProcessor
C
AtomNames_
C
Default
Default
values for options
C
Elements_
C
Method
C
Option
Option
names
C
Kekuliser
C
LogP
C
MolecularSimilarity
C
Mutator
C
NucleotideMapping
►
C
NumericalSAS
C
Default
C
Option
C
PeptideCapProcessor
This processor adds ACE-N and NME-C caps to proteins
C
RadialDistributionFunction
C
RDFIntegrator
C
RDFParameter
C
RDFSection
C
ReconstructFragmentProcessor
C
SortedPosition2
C
SortedPosition3
C
ReducedSurface
►
C
RSComputer
C
ProbePosition
C
ResidueChecker
C
Rotamer
►
C
ResidueRotamerSet
C
RotamerProbabilityGreaterThan_
C
RGroupAssembler
►
C
RingAnalyser
Methods for the analysis of the structure of ringsystems
C
Ring
►
C
RMSDMinimizer
C
IncompatibleCoordinateSets
C
TooFewCoordinates
C
RotamerLibrary
Rotamer
Library Class
C
RSEdge
C
RSFace
C
RSVertex
C
SASEdge
C
SASFace
C
SASVertex
►
C
SDGenerator
C
AtomComparator
C
Default
Default
values for options
C
Option
Option
names
C
SecondaryStructureProcessor
Secondary structure extraction from 3D structure
C
SESEdge
C
SESFace
C
SESVertex
►
C
SideChainPlacementProcessor
C
Default
Default
values for options
C
Method
C
Option
Option
names
C
EdgeItem
C
TSimpleMolecularGraph
C
NodeItem
►
C
SmartsMatcher
C
RecStruct_
Wrapper class which is used as an interface in the matching code to the pool
C
RecStructCore_
Core structure of the recursive matching algorithm for the object pool
C
RecStructPool_
Class which does the pool operations of the
RecStructCore_
pool
►
C
SmartsParser
►
C
SPAtom
Smarts Parser
Atom
class
C
Property
Property
struct of smarts parser atom
C
PropertyValue
Possible types of the properties
C
SPBond
Bond
representation of the smarts parser
C
SPEdge
Edge representation of the smarts parser graph
C
SPNode
Representation of a node in the smarts parser graph
C
State
Parser state (used by the parser itself)
►
C
SmilesParser
C
SPAtom
C
SPBond
C
State
C
SolventAccessibleSurface
C
SolventExcludedSurface
C
SESComputer
►
C
SESSingularityCleaner
C
ProbeIntersection
C
StructureMapper
C
SurfaceProcessor
C
Triangle
C
TriangleEdge
C
TrianglePoint
C
TriangulatedSAS
C
SASTriangulator
C
TriangulatedSES
C
SESTriangulator
C
TriangulatedSurface
►
C
TriangulatedSphere
C
Face
C
UCK
C
BinaryFileAdaptor
C
Directory
C
TransformationManager
►
C
File
C
CannotWrite
C
FileSystem
C
MPISupport
C
TMutex
C
TMutex< QMutex >
C
TMutexLocker
C
TReadWriteLock
C
TReadWriteLock< QReadWriteLock >
C
TReadLocker
C
TWriteLocker
C
TMutex< boost::mutex >
C
TCPIOStream
C
TCPServer
C
TCPServerThread
C
Path
C
SimpleDownloader
C
Timer
►
C
CrystalGenerator
C
Default
C
Option
►
C
CrystalInfo
C
Default
C
Option
C
SpaceGroupParameters
C
Mainframe
►
N
boost
C
hash< BALL::String >
C
hash< BALL::Triple< T1, T2, T3 > >
C
hash< BALL::Quadruple< T1, T2, T3, T4 > >
C
hash< BALL::SortedPosition2 >
C
hash< BALL::SortedPosition3 >
►
C
hash< RTpieCpp::MeshHandle >
C
conv
►
C
hash< RTpieCpp::InstanceHandle >
C
conv
C
MolecularGraphBase
C
MutexLockerType
C
MutexType
C
QAbstractListModel
C
QAbstractTableModel
C
QDialog
C
QDockWidget
C
QEvent
C
QGLWidget
C
QItemDelegate
C
QLineEdit
C
QMainWindow
C
QMouseEvent
C
QObject
C
QPaintDevice
C
QPlainTextEdit
C
QPushButton
C
QSyntaxHighlighter
C
QTableView
C
QTableWidget
C
QTextBrowser
C
QThread
C
QTreeWidget
C
QTreeWidgetItem
C
QValidator
C
QWebEnginePage
C
QWebEngineView
C
QWidget
C
ReadLockerType
C
ReadWriteLockType
C
WriteLockerType
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