| ▼NCDPL | The namespace of the Chemical Data Processing Library |
| ►NBase | Contains core framework classes and functions |
| CAny | A safe, type checked container for arbitrary data of variable type |
| CBadCast | Thrown to indicate that a cast or conversion from a given source type to a requested target type is not possible |
| CCalculationFailed | Thrown to indicate that some requested calculation has failed |
| CControlParameterContainer | A class providing methods for the storage and lookup of control-parameter values |
| CControlParameterList | A data structure for the storage and lookup of control-parameter values |
| CDataFormat | Provides meta-information about a particular data storage format |
| CDataInputHandler | A factory interface providing methods for the creation of Base::DataReader instances handling a particular object type and storage format |
| CDataIOBase | Provides infrastructure for the registration of I/O callback functions |
| CDataIOManager | A singleton class that serves as a global registry for Base::DataInputHandler and Base::DataOutputHandler implementation instances |
| CDataOutputHandler | A factory interface providing methods for the creation of Base::DataWriter instances handling a particular object type and storage format |
| CDataReader | An interface for reading data objects of a given type from an arbitrary data source |
| CDataWriter | An interface for writing data objects of a given type to an arbitrary data sink |
| CException | The root of the CDPL exception hierarchy |
| CIndexError | Thrown to indicate that an index is out of range |
| CIOError | Thrown to indicate that an I/O operation has failed because of physical (e.g. broken pipe) or logical (e.g. invalid file format) errors |
| CItemNotFound | Thrown to indicate that some requested data item could not be found |
| ►CLookupKey | An unique lookup key for control-parameter and property values |
| CHashFunc | A functor class implementing the generation of hash codes for LookupKey instances |
| CNullPointerException | Thrown when an operation requires or expects a valid pointer but a null pointer was provided |
| COperationFailed | Thrown to indicate that some requested operation has failed (e.g. due to unfulfilled preconditions or other errors) |
| CPropertyContainer | A class providing methods for the storage and lookup of object properties |
| CRangeError | Thrown to indicate that a value is out of range |
| CSizeError | Thrown to indicate that the size of a (multidimensional) array is not correct |
| CValueError | Thrown to indicate errors caused by some invalid value |
| ►NBiomol | Contains classes and functions related to biological macromolecules |
| CHierarchyView | A datastructure allowing a hierarchical view on biological macromolecules |
| CHierarchyViewChain | HierarchyViewChain |
| CHierarchyViewFragment | HierarchyViewFragment |
| CHierarchyViewModel | HierarchyViewModel |
| CHierarchyViewNode | HierarchyViewNode |
| CMMTFMolecularGraphWriter | A writer for molecular graph data in the Macromolecular Transmission Format (MMTF) [MMTF] |
| CMMTFMoleculeReader | A reader for molecule data in the Macromolecular Transmission Format (MMTF) [MMTF] |
| CPDBData | A datastructure for the storage of imported PDB data records (see [CTFILE]) |
| CPDBMolecularGraphWriter | A writer for molecular graph data in the Brookhaven Protein Data Bank (PDB) [PDB] format |
| CPDBMoleculeReader | A reader for molecule data in the Brookhaven Protein Data Bank (PDB) [PDB] format |
| ►CResidueDictionary | A global dictionary for the lookup of meta-data associated with the residues in biological macromolecules |
| CEntry | |
| CResidueList | Implements the extraction of residues in biological macromolecules |
| ►NChem | Contains classes and functions related to chemistry |
| CAmideImidicAcidTautomerization | AmideImidicAcidTautomerizationRule |
| CANDMatchExpressionList | ANDMatchExpressionList |
| CANDMatchExpressionList< ObjType, void > | ANDMatchExpressionList |
| CAromaticRingSet | Implements the perception of aromatic rings in a molecular graph |
| CAromaticSSSRSubset | Implements the extraction of the aromatic rings in the SSSR of a molecular graph |
| CAromaticSubstructure | Implements the perception of aromatic atoms and bonds in a molecular graph |
| CAtom | Atom |
| CAtom2DCoordinatesCalculator | Atom2DCoordinatesCalculator |
| CAtom3DCoordinatesFunctor | Atom3DCoordinatesFunctor |
| CAtomArray3DCoordinatesFunctor | AtomArray3DCoordinatesFunctor |
| CAtomBondMapping | A data structure for the common storage of related atom to atom and bond to bond mappings |
| CAtomConfigurationMatchExpression | AtomConfigurationMatchExpression |
| CAtomConformer3DCoordinatesFunctor | AtomConformer3DCoordinatesFunctor |
| CAtomContainer | A common interface for data-structures that support a random access to stored Chem::Atom instances |
| ►CAtomDictionary | A global dictionary for the lookup of data associated with the atom types defined in namespace Chem::AtomType |
| CEntry | |
| CAtomEnvironmentMatchExpression | AtomEnvironmentMatchExpression |
| CAtomMapping | A data type for the storage and lookup of arbitrary atom to atom mappings |
| CAtomSSSRRingSizeMatchExpression | AtomSSSRRingSizeMatchExpression |
| CAtomTypeMatchExpression | AtomTypeMatchExpression |
| CAutomorphismGroupSearch | AutomorphismGroupSearch |
| CBasicAtom | BasicAtom |
| CBasicBond | BasicBond |
| CBasicMolecule | BasicMolecule |
| CBasicReaction | BasicReaction |
| CBemisMurckoAnalyzer | BemisMurckoAnalyzer |
| CBond | Bond |
| CBondConfigurationMatchExpression | BondConfigurationMatchExpression |
| CBondContainer | A common interface for data-structures that support a random access to stored Chem::Bond instances |
| CBondDirectionMatchExpression | BondDirectionMatchExpression |
| CBondMapping | A data type for the storage and lookup of arbitrary bond to bond mappings |
| CBondOrderCalculator | BondOrderCalculator |
| CBondReactionCenterStatusMatchExpression | BondReactionCenterStatusMatchExpression |
| CBondStereoFlagCalculator | BondStereoFlagCalculator |
| CBondSubstituentDirectionMatchExpression | BondSubstituentDirectionMatchExpression |
| CBRICSFragmentGenerator | BRICSFragmentGenerator |
| CCanonicalNumberingCalculator | CanonicalNumberingCalculator |
| CCDFMolecularGraphWriter | A writer for molecular graph data in the native I/O format of the CDPL |
| CCDFMoleculeReader | A reader for molecule data in the native I/O format of the CDPL |
| CCDFReactionReader | A reader for reaction data in the native I/O format of the CDPL |
| CCDFReactionWriter | A writer for molecular graph data in the native I/O format of the CDPL |
| CChEMBLStandardizer | Implementation of the ChEMBL structure preprocessing pipeline |
| CCIPConfigurationLabeler | CIPConfigurationLabeler |
| CCIPPriorityCalculator | CIPPriorityCalculator |
| CCommonConnectedSubstructureSearch | CommonConnectedSubstructureSearch |
| CCompleteRingSet | Implements the exhaustive perception of rings in a molecular graph |
| CComponentSet | Implements the perception of molecular graph components |
| CConnectedSubstructureSet | ConnectedSubstructureSet |
| CCyclicSubstructure | Implements the perception of ring atoms and bonds in a molecular graph |
| CDefaultMultiConfMoleculeInputProcessor | MultiConfMoleculeInputProcessor |
| CDefaultTautomerGenerator | DefaultTautomerGenerator |
| CElectronSystem | Describes an electron system of a molecule in terms of involved atoms and their electron contributions |
| CElectronSystemList | A data type for the storage of Chem::ElectronSystem objects |
| CEntity3D | Entity3D |
| CEntity3DContainer | A common interface for data-structures that support a random access to stored Chem::Entity3D instances |
| CEntity3DCoordinatesFunctor | Entity3DCoordinatesFunctor |
| CEntity3DMapping | A data type for the storage and lookup of arbitrary entity to entity mappings |
| CFragment | Fragment |
| ►CFragmentGenerator | FragmentGenerator |
| CExcludePattern | |
| CFragmentationRule | |
| CFragmentLink | |
| CFragmentList | A data type for the storage of Chem::Fragment objects |
| CGenericHydrogen13ShiftTautomerization | GenericHydrogen13ShiftTautomerizationRule |
| CGenericHydrogen15ShiftTautomerization | GenericHydrogen15ShiftTautomerizationRule |
| ►CHashCodeCalculator | HashCodeCalculator |
| CDefAtomHashSeedFunctor | The default functor for the generation of atom hash seeds |
| CDefBondHashSeedFunctor | The default functor for the generation of bond hash seeds |
| CHydrogen3DCoordinatesCalculator | Hydrogen3DCoordinatesCalculator |
| CImineEnamineTautomerization | ImineEnamineTautomerizationRule |
| CINCHIMolecularGraphWriter | A writer for molecular graph data in the IUPAC International Chemical Identifier (InChI) [INCHI] format |
| CINCHIMoleculeReader | A reader for molecule data in the IUPAC International Chemical Identifier (InChI) [INCHI] format |
| CJMEMolecularGraphWriter | A writer for molecular graph data in the native I/O format of the JME Molecular Editor [JME] java applet |
| CJMEMoleculeReader | A reader for molecule data in the native I/O format of the JME Molecular Editor [JME] java applet |
| CJMEReactionReader | A reader for reaction data in the native I/O format of the JME Molecular Editor [JME] java applet |
| CJMEReactionWriter | A writer for reaction data in the native I/O format of the JME Molecular Editor [JME] java applet |
| CKekuleStructureCalculator | KekuleStructureCalculator |
| CKeteneYnolTautomerization | KeteneYnolTautomerizationRule |
| CKetoEnolTautomerization | KetoEnolTautomerizationRule |
| CLactamLactimTautomerization | LactamLactimTautomerizationRule |
| CMatchConstraint | MatchConstraint |
| CMatchConstraintList | MatchConstraintList |
| CMatchExpression | A generic boolean expression interface for the implementation of query/target object equivalence tests in molecular graph matching algorithms |
| CMatchExpression< ObjType, void > | A generic boolean expression interface for the implementation of query/target object equivalence tests in molecular graph matching algorithms |
| CMatchExpressionList | A container for the storage and evaluation of logical match expression lists |
| CMaxCommonAtomSubstructureSearch | MaxCommonAtomSubstructureSearch |
| CMaxCommonBondSubstructureSearch | MaxCommonBondSubstructureSearch |
| CMOL2MolecularGraphWriter | |
| CMOL2MoleculeReader | |
| CMolecularGraph | MolecularGraph |
| CMolecularGraphComponentGroupingMatchExpression | MolecularGraphComponentGroupingMatchExpression |
| CMolecule | Molecule |
| CMOLMolecularGraphWriter | A writer for molecular graph data in the MDL Mol-File [CTFILE] format |
| CMOLMoleculeReader | A reader for molecule data in the MDL Mol-File [CTFILE] format |
| CMorganNumberingCalculator | MorganNumberingCalculator |
| CMultiConfMoleculeInputProcessor | MultiConfMoleculeInputProcessor |
| CNitroAciTautomerization | NitroAciTautomerizationRule |
| CNitrosoOximeTautomerization | NitrosoOximeTautomerizationRule |
| CNOTMatchExpression | NOTMatchExpression |
| CNOTMatchExpression< ObjType, void > | NOTMatchExpression |
| CORMatchExpressionList | ORMatchExpressionList |
| CORMatchExpressionList< ObjType, void > | ORMatchExpressionList |
| ►CPatternAtomTyper | PatternAtomTyper |
| CPattern | |
| ►CPatternBasedTautomerizationRule | PatternBasedTautomerizationRule |
| CBondOrderChange | |
| CPhosphinicAcidTautomerization | PhosphinicAcidTautomerizationRule |
| CPiElectronSystemList | Implements the perception of all pi electron systems present in a molecule |
| CPropertyMatchExpression | PropertyMatchExpression |
| CPropertyMatchExpression< ValueType, MatchFunc, ObjType, void > | PropertyMatchExpression |
| CProtonationStateStandardizer | Sets the protation state of molecules according to desired objectives |
| CRDFReactionReader | A reader for reaction data in the MDL RD-File [CTFILE] format |
| CRDFReactionWriter | A writer for reaction data in the MDL RD-File [CTFILE] format |
| CReaction | Reaction |
| CReactionAtomMappingMatchExpression | ReactionAtomMappingMatchExpression |
| CReactionComponentGroupingMatchExpression | ReactionComponentGroupingMatchExpression |
| CReactionSubstructureSearch | ReactionSubstructureSearch |
| CReactor | Reactor |
| CRECAPFragmentGenerator | RECAPFragmentGenerator |
| ►CResonanceStructureGenerator | ResonanceStructureGenerator |
| CStructureData | |
| CRXNReactionReader | A reader for reaction data in the MDL Rxn-File [CTFILE] format |
| CRXNReactionWriter | A writer for reaction data in the MDL Rxn-File [CTFILE] format |
| CSDFMolecularGraphWriter | A writer for molecular graph data in the MDL Mol-File [CTFILE] format |
| CSDFMoleculeReader | A Reader for molecule data in the MDL SD-File [CTFILE] format |
| CSmallestSetOfSmallestRings | Implements the perception of the Smallest Set of Smallest Rings (SSSR) of a molecular graphs |
| CSMARTSMolecularGraphWriter | A writer for molecular graph data in the Daylight SMARTS [SMARTS] format |
| CSMARTSMoleculeReader | A reader for molecule data in the Daylight SMARTS [SMARTS] format |
| CSMARTSReactionReader | A reader for reaction data in the Daylight SMARTS [SMARTS] format |
| CSMARTSReactionWriter | A writer for reaction data in the Daylight SMARTS [SMARTS] format |
| CSMILESMolecularGraphWriter | A writer for molecular graph data in the Daylight SMILES [SMILES] format |
| CSMILESMoleculeReader | A reader for molecule data in the Daylight SMILES [SMILES] format |
| CSMILESReactionReader | A reader for reaction data in the Daylight SMILES [SMILES] format |
| CSMILESReactionWriter | A writer for reaction data in the Daylight SMILES [SMILES] format |
| CSpatialEntityAlignment | SpatialEntityAlignment |
| CStereoDescriptor | A data structure for the storage and retrieval of stereochemical information about atoms and bonds |
| CStereoisomerGenerator | StereoisomerGenerator |
| CStringDataBlock | An array of Chem::StringDataBlockEntry objects used to store the structure or reaction data block of a STRING SD- or RD-File data record (see [CTFILE]) |
| CStringDataBlockEntry | Represents a data item in the structure or reaction data block of a MDL SD- or RD-File data record (see [CTFILE]) |
| ►CSubstructureHistogramCalculator | SubstructureHistogramCalculator |
| CPattern | |
| CSubstructureSearch | SubstructureSearch |
| CSulfenicAcidTautomerization | SulfenicAcidTautomerizationRule |
| CSurfaceAtomExtractor | SurfaceAtomExtractor |
| CSymmetryClassCalculator | SymmetryClassCalculator |
| CTautomerGenerator | TautomerGenerator |
| CTautomerizationRule | TautomerizationRule |
| CTautomerScore | TautomerScore |
| CTopologicalEntityAlignment | TopologicalEntityAlignment |
| CXYZMolecularGraphWriter | |
| CXYZMoleculeReader | |
| ►NConfGen | Contains classes and functions related to conformer ensemble generation |
| CCanonicalFragment | CanonicalFragment |
| CCFLMoleculeReader | A reader for molecule data in the native I/O format of the CDPL |
| CConformerData | |
| CConformerGenerator | |
| CConformerGeneratorSettings | |
| CDGConstraintGenerator | |
| CDGConstraintGeneratorSettings | |
| CDGStructureGenerator | |
| CDGStructureGeneratorSettings | |
| CFragmentAssembler | |
| CFragmentAssemblerSettings | |
| CFragmentConformerGenerator | |
| ►CFragmentConformerGeneratorSettings | |
| CFragmentSettings | |
| CFragmentLibrary | |
| CFragmentLibraryEntry | FragmentLibraryEntry |
| CFragmentLibraryGenerator | FragmentLibraryGenerator |
| CRMSDConformerSelector | |
| CStructureGenerator | |
| CStructureGeneratorSettings | |
| CTorsionCategory | |
| CTorsionDriver | |
| CTorsionDriverSettings | |
| CTorsionLibrary | |
| ►CTorsionRule | |
| CAngleEntry | |
| CTorsionRuleMatch | |
| CTorsionRuleMatcher | |
| ►NDescr | Contains classes and functions related to the generation and processing of pharmacophore and molecule descriptors |
| CAtomAutoCorrelation3DVectorCalculator | AtomAutoCorrelation3DVectorCalculator |
| CAtomRDFCodeCalculator | AtomRDFCodeCalculator |
| CAutoCorrelation2DVectorCalculator | AutoCorrelation2DVectorCalculator |
| CAutoCorrelation3DVectorCalculator | AutoCorrelation3DVectorCalculator |
| CBCUTDescriptorCalculator | BCUTDescriptorCalculator |
| CBurdenMatrixGenerator | BurdenMatrixGenerator |
| ►CCircularFingerprintGenerator | CircularFingerprintGenerator |
| CDefAtomIdentifierFunctor | The functor for the generation of ECFP atom identifiers |
| CDefBondIdentifierFunctor | The default functor for the generation of bond identifiers |
| CFeatureAutoCorrelation3DVectorCalculator | FeatureAutoCorrelation3DVectorCalculator |
| CFeatureRDFCodeCalculator | FeatureRDFCodeCalculator |
| CMolecularComplexityCalculator | MolecularComplexityCalculator |
| CMoleculeAutoCorr2DDescriptorCalculator | MoleculeAutoCorr2DDescriptorCalculator |
| CMoleculeAutoCorr3DDescriptorCalculator | MoleculeAutoCorr3DDescriptorCalculator |
| CMoleculeRDFDescriptorCalculator | MoleculeRDFDescriptorCalculator |
| ►CPathFingerprintGenerator | PathFingerprintGenerator |
| CDefAtomDescriptorFunctor | The default functor for the generation of atom descriptors |
| CDefBondDescriptorFunctor | The default functor for the generation of bond descriptors |
| CPharmacophoreAutoCorr3DDescriptorCalculator | PharmacophoreAutoCorr3DDescriptorCalculator |
| CPharmacophoreRDFDescriptorCalculator | PharmacophoreRDFDescriptorCalculator |
| CRDFCodeCalculator | RDFCodeCalculator |
| ►NForceField | Contains classes and functions related to molecular force fields |
| CElasticPotential | |
| CError | |
| CGradientVectorTraits | |
| CGradientVectorTraits< Math::VectorArray< V > > | |
| CGradientVectorTraits< std::vector< V > > | |
| CMMFF94AngleBendingInteraction | |
| CMMFF94AngleBendingInteractionParameterizer | |
| ►CMMFF94AngleBendingParameterTable | |
| CEntry | |
| ►CMMFF94AromaticAtomTypeDefinitionTable | |
| CEntry | |
| CMMFF94AromaticSSSRSubset | Implements the extraction of all rings in the SSSR of a molecular graph that are aromatic according to MMFF94 conventions |
| ►CMMFF94AtomTypePropertyTable | |
| CEntry | |
| CMMFF94AtomTyper | |
| ►CMMFF94BondChargeIncrementTable | |
| CEntry | |
| CMMFF94BondStretchingInteraction | |
| CMMFF94BondStretchingInteractionParameterizer | |
| ►CMMFF94BondStretchingParameterTable | |
| CEntry | |
| ►CMMFF94BondStretchingRuleParameterTable | |
| CEntry | |
| CMMFF94BondTyper | |
| CMMFF94ChargeCalculator | |
| ►CMMFF94DefaultStretchBendParameterTable | |
| CEntry | |
| CMMFF94ElectrostaticInteraction | |
| CMMFF94ElectrostaticInteractionParameterizer | |
| CMMFF94EnergyCalculator | |
| ►CMMFF94FormalAtomChargeDefinitionTable | |
| CEntry | |
| CMMFF94GradientCalculator | |
| CMMFF94HeavyToHydrogenAtomTypeMap | |
| CMMFF94InteractionData | |
| CMMFF94InteractionParameterizer | |
| CMMFF94OutOfPlaneBendingInteraction | |
| CMMFF94OutOfPlaneBendingInteractionParameterizer | |
| ►CMMFF94OutOfPlaneBendingParameterTable | |
| CEntry | |
| ►CMMFF94PartialBondChargeIncrementTable | |
| CEntry | |
| ►CMMFF94PrimaryToParameterAtomTypeMap | |
| CEntry | |
| CMMFF94StretchBendInteraction | |
| CMMFF94StretchBendInteractionParameterizer | |
| ►CMMFF94StretchBendParameterTable | |
| CEntry | |
| ►CMMFF94SymbolicAtomTypePatternTable | |
| CEntry | |
| CMMFF94SymbolicToNumericAtomTypeMap | |
| CMMFF94TorsionInteraction | |
| CMMFF94TorsionInteractionParameterizer | |
| ►CMMFF94TorsionParameterTable | |
| CEntry | |
| CMMFF94VanDerWaalsInteraction | |
| CMMFF94VanDerWaalsInteractionParameterizer | |
| ►CMMFF94VanDerWaalsParameterTable | |
| CEntry | |
| CParameterizationFailed | |
| ►CUFFAtomTypePropertyTable | |
| CEntry | |
| ►NGRAIL | Contains classes and functions related to the GRAIL method [GRAIL] |
| CAtomDensityGridCalculator | AtomDensityGridCalculator |
| CBindingAffinityCalculator | BindingAffinityCalculator |
| CBuriednessGridCalculator | BuriednessGridCalculator |
| CBuriednessScore | BuriednessScore |
| ►CFeatureInteractionScoreGridCalculator | FeatureInteractionScoreGridCalculator |
| CMaxScoreFunctor | |
| CScoreSumFunctor | |
| CGeneralizedBellAtomDensity | GeneralizedBellAtomDensity |
| CGRAILDataSetGenerator | GRAILDataSetGenerator |
| CGRAILDescriptorCalculator | GRAILDescriptorCalculator |
| CGRAILXDescriptorCalculator | GRAILXDescriptorCalculator |
| ►NGrid | Contains classes and functions related to grid based data representation and processing |
| CAttributedGrid | AttributedGrid |
| CCDFDRegularGridReader | A reader for spatial regular grid data in the native I/O format of the CDPL |
| CCDFDRegularGridSetReader | A reader for spatial regular grid set data in the native I/O format of the CDPL |
| CCDFDRegularGridSetWriter | A writer for spatial regular grid set data in the native I/O format of the CDPL |
| CCDFDRegularGridWriter | A writer for spatial regular grid data in the native I/O format of the CDPL |
| CRegularGrid | RegularGrid |
| CRegularGridSet | RegularGridSet |
| CSpatialGrid | SpatialGrid |
| ►NMath | Contains classes and functions related to mathematics |
| CBFGSMinimizer | Fletcher's implementation of the BFGS method |
| CBoundedMatrix | |
| CBoundedVector | |
| CCMatrix | |
| CCommonType | |
| CComplexTraits | |
| CCrossProductMatrixFromVector | |
| CCVector | |
| CDiagonalMatrixFromVector | |
| CDirectAssignmentProxy | |
| CExpression | |
| CGrid | |
| CGridBinary1 | |
| CGridBinary1Traits | |
| CGridBooleanBinaryFunctor | |
| CGridContainer | |
| CGridCoordinatesMatrixTransformTraits | |
| CGridCoordinatesTransformTraits | |
| CGridCoordinatesTransformTraits< BoundedMatrix< T, 4, 4 > > | |
| CGridCoordinatesTransformTraits< CMatrix< T, 4, 4 > > | |
| CGridElementSum | |
| CGridEquality | |
| CGridExpression | |
| CGridReference | |
| CGridScalarUnaryFunctor | |
| CGridTemporaryTraits | |
| CGridTemporaryTraits< const GridReference< G > > | |
| CGridTemporaryTraits< GridReference< G > > | |
| CGridToleranceEquality | |
| CGridUnary | |
| CGridUnaryTraits | |
| CHomogenousCoordsAdapter | |
| CIdentityMatrix | |
| CInitListMatrix | |
| CInitListVector | |
| CIsScalar | |
| CIsScalar< std::complex< T > > | |
| CKabschAlgorithm | Implementation of the Kabsch algorithm [KABA] |
| CLower | |
| CMatrix | |
| CMatrix1VectorBinary | |
| CMatrix1VectorBinaryTraits | |
| CMatrix2VectorBinary | |
| CMatrix2VectorBinaryTraits | |
| CMatrixBinary1 | |
| CMatrixBinary1Traits | |
| CMatrixBinary2 | |
| CMatrixBinary2Traits | |
| CMatrixBinaryFunctor | |
| CMatrixBooleanBinaryFunctor | |
| CMatrixColumn | |
| CMatrixContainer | |
| CMatrixElementSum | |
| CMatrixEquality | |
| CMatrixExpression | |
| CMatrixNorm1 | |
| CMatrixNormFrobenius | |
| CMatrixNormInfinity | |
| CMatrixProduct | |
| CMatrixRange | |
| CMatrixReference | |
| CMatrixRow | |
| CMatrixScalarRealUnaryFunctor | |
| CMatrixScalarUnaryFunctor | |
| CMatrixSlice | |
| CMatrixTemporaryTraits | |
| CMatrixTemporaryTraits< const MatrixColumn< M > > | |
| CMatrixTemporaryTraits< const MatrixRange< M > > | |
| CMatrixTemporaryTraits< const MatrixReference< M > > | |
| CMatrixTemporaryTraits< const MatrixRow< M > > | |
| CMatrixTemporaryTraits< const MatrixSlice< M > > | |
| CMatrixTemporaryTraits< const MatrixTranspose< M > > | |
| CMatrixTemporaryTraits< const TriangularAdapter< M, Tri > > | |
| CMatrixTemporaryTraits< MatrixColumn< M > > | |
| CMatrixTemporaryTraits< MatrixRange< M > > | |
| CMatrixTemporaryTraits< MatrixReference< M > > | |
| CMatrixTemporaryTraits< MatrixRow< M > > | |
| CMatrixTemporaryTraits< MatrixSlice< M > > | |
| CMatrixTemporaryTraits< MatrixTranspose< M > > | |
| CMatrixTemporaryTraits< TriangularAdapter< M, Tri > > | |
| CMatrixToleranceEquality | |
| CMatrixTrace | |
| CMatrixTranspose | |
| CMatrixUnary | |
| CMatrixUnaryTraits | |
| CMatrixVectorBinaryFunctor | |
| CMatrixVectorProduct | |
| CMinimizerVariableArrayTraits | |
| CMinimizerVariableArrayTraits< std::vector< V > > | |
| CMinimizerVariableArrayTraits< VectorArray< V > > | |
| CMLRModel | Performs Multiple Linear Regression [WLIREG] on a set of data points \( (y_i, \vec{X}_i) \) |
| CQuaternion | |
| CQuaternionBinary1 | |
| CQuaternionBinary1Traits | |
| CQuaternionBinary2 | |
| CQuaternionBinary2Traits | |
| CQuaternionBinaryFunctor | |
| CQuaternionBooleanBinaryFunctor | |
| CQuaternionConjugate | |
| CQuaternionContainer | |
| CQuaternionDivision | |
| CQuaternionElementSum | |
| CQuaternionEquality | |
| CQuaternionExpression | |
| CQuaternionInverse | |
| CQuaternionNorm | |
| CQuaternionNorm2 | |
| CQuaternionProduct | |
| CQuaternionReference | |
| CQuaternionScalarRealUnaryFunctor | |
| CQuaternionScalarUnaryFunctor | |
| CQuaternionTemporaryTraits | |
| CQuaternionTemporaryTraits< const QuaternionReference< Q > > | |
| CQuaternionTemporaryTraits< const VectorQuaternionAdapter< V > > | |
| CQuaternionTemporaryTraits< QuaternionReference< Q > > | |
| CQuaternionTemporaryTraits< VectorQuaternionAdapter< V > > | |
| CQuaternionToleranceEquality | |
| CQuaternionUnary1 | |
| CQuaternionUnary1Traits | |
| CQuaternionUnary2 | |
| CQuaternionUnary2Traits | |
| CQuaternionUnaryFunctor | |
| CQuaternionUnreal | |
| CQuaternionVectorAdapter | |
| CQuaternionVectorBinary | |
| CQuaternionVectorBinaryFunctor | |
| CQuaternionVectorBinaryTraits | |
| CQuaternionVectorRotation | |
| CRange | |
| CRealQuaternion | |
| CRegularSpatialGrid | |
| CRotationMatrix | |
| CScalar13QuaternionTernary | |
| CScalar13QuaternionTernaryFunctor | |
| CScalar13QuaternionTernaryTraits | |
| CScalar1GridBinary | |
| CScalar1GridBinaryTraits | |
| CScalar1MatrixBinary | |
| CScalar1MatrixBinaryTraits | |
| CScalar1QuaternionAddition | |
| CScalar1QuaternionBinary1 | |
| CScalar1QuaternionBinary1Traits | |
| CScalar1QuaternionBinary2 | |
| CScalar1QuaternionBinary2Traits | |
| CScalar1QuaternionBinaryFunctor | |
| CScalar1QuaternionSubtraction | |
| CScalar1VectorBinary | |
| CScalar1VectorBinaryTraits | |
| CScalar2GridBinary | |
| CScalar2GridBinaryTraits | |
| CScalar2MatrixBinary | |
| CScalar2MatrixBinaryTraits | |
| CScalar2QuaternionAddition | |
| CScalar2QuaternionBinary1 | |
| CScalar2QuaternionBinary1Traits | |
| CScalar2QuaternionBinary2 | |
| CScalar2QuaternionBinary2Traits | |
| CScalar2QuaternionBinaryFunctor | |
| CScalar2QuaternionSubtraction | |
| CScalar2VectorBinary | |
| CScalar2VectorBinaryTraits | |
| CScalar3GridBooleanTernaryFunctor | |
| CScalar3MatrixBooleanTernaryFunctor | |
| CScalar3QuaternionBooleanTernaryFunctor | |
| CScalar3QuaternionTernary | |
| CScalar3QuaternionTernaryFunctor | |
| CScalar3QuaternionTernaryTraits | |
| CScalar3VectorBooleanTernaryFunctor | |
| CScalarAbsImpl | |
| CScalarAbsImpl< false > | |
| CScalarAddition | |
| CScalarAdditionAssignment | |
| CScalarAssignment | |
| CScalarBinaryAssignmentFunctor | |
| CScalarBinaryFunctor | |
| CScalarConjugation | |
| CScalarDivision | |
| CScalarDivisionAssignment | |
| CScalarGrid | |
| CScalarImaginary | |
| CScalarMatrix | |
| CScalarMultiplication | |
| CScalarMultiplicationAssignment | |
| CScalarNegation | |
| CScalarQuaternionDivision | |
| CScalarReal | |
| CScalarRealUnaryFunctor | |
| CScalarSubtraction | |
| CScalarSubtractionAssignment | |
| CScalarTraits | |
| CScalarUnaryFunctor | |
| CScalarVector | |
| CScalingMatrix | |
| CSlice | |
| CSparseContainerElement | |
| CSparseMatrix | |
| CSparseVector | |
| CTranslationMatrix | |
| CTriangularAdapter | |
| CTypeTraits | |
| CTypeTraits< SparseContainerElement< C > > | |
| CTypeTraits< std::complex< T > > | |
| CUnitLower | |
| CUnitUpper | |
| CUnitVector | |
| CUpper | |
| CVector | |
| CVectorAngleCosine | |
| CVectorArray | An array for storing generic vector objects |
| CVectorArrayAlignmentCalculator | |
| CVectorBinary1 | |
| CVectorBinary1Traits | |
| CVectorBinary2 | |
| CVectorBinary2Traits | |
| CVectorBinaryFunctor | |
| CVectorBooleanBinaryFunctor | |
| CVectorContainer | |
| CVectorCrossProduct | |
| CVectorElementAccessor | |
| CVectorElementAccessor< const E > | |
| CVectorElementSum | |
| CVectorEquality | |
| CVectorExpression | |
| CVectorInnerProduct | |
| CVectorIteratorTraits | |
| CVectorIteratorTraits< const E > | |
| CVectorMatrixBinary | |
| CVectorMatrixBinaryTraits | |
| CVectorMatrixProduct | |
| CVectorMatrixUnary | |
| CVectorMatrixUnaryFunctor | |
| CVectorMatrixUnaryTraits | |
| CVectorNorm1 | |
| CVectorNorm2 | |
| CVectorNormInfinity | |
| CVectorNormInfinityIndex | |
| CVectorQuaternionAdapter | |
| CVectorRange | |
| CVectorReference | |
| CVectorScalarBinaryFunctor | |
| CVectorScalarIndexUnaryFunctor | |
| CVectorScalarRealUnaryFunctor | |
| CVectorScalarUnaryFunctor | |
| CVectorSlice | |
| CVectorTemporaryTraits | |
| CVectorTemporaryTraits< const HomogenousCoordsAdapter< V > > | |
| CVectorTemporaryTraits< const MatrixColumn< M > > | |
| CVectorTemporaryTraits< const MatrixRange< M > > | |
| CVectorTemporaryTraits< const MatrixReference< M > > | |
| CVectorTemporaryTraits< const MatrixRow< M > > | |
| CVectorTemporaryTraits< const MatrixSlice< M > > | |
| CVectorTemporaryTraits< const MatrixTranspose< M > > | |
| CVectorTemporaryTraits< const QuaternionVectorAdapter< Q > > | |
| CVectorTemporaryTraits< const TriangularAdapter< M, Tri > > | |
| CVectorTemporaryTraits< const VectorRange< V > > | |
| CVectorTemporaryTraits< const VectorReference< V > > | |
| CVectorTemporaryTraits< const VectorSlice< V > > | |
| CVectorTemporaryTraits< HomogenousCoordsAdapter< V > > | |
| CVectorTemporaryTraits< MatrixColumn< M > > | |
| CVectorTemporaryTraits< MatrixRange< M > > | |
| CVectorTemporaryTraits< MatrixReference< M > > | |
| CVectorTemporaryTraits< MatrixRow< M > > | |
| CVectorTemporaryTraits< MatrixSlice< M > > | |
| CVectorTemporaryTraits< MatrixTranspose< M > > | |
| CVectorTemporaryTraits< QuaternionVectorAdapter< Q > > | |
| CVectorTemporaryTraits< TriangularAdapter< M, Tri > > | |
| CVectorTemporaryTraits< VectorRange< V > > | |
| CVectorTemporaryTraits< VectorReference< V > > | |
| CVectorTemporaryTraits< VectorSlice< V > > | |
| CVectorToleranceEquality | |
| CVectorUnary | |
| CVectorUnaryTraits | |
| CZeroGrid | |
| CZeroMatrix | |
| CZeroVector | |
| ►NMolProp | Contains classes and functions related to the calculation/preciction of physicochemical molecular properties |
| CAtomHydrophobicityCalculator | AtomHydrophobicityCalculator |
| CElementHistogram | A data type for the storage of element histograms of chemical compounds |
| CHBondAcceptorAtomTyper | |
| CHBondDonorAtomTyper | |
| CLogSCalculator | LogSCalculator |
| CMassComposition | A data type for the storage of mass percent compositions of chemical compounds |
| CMHMOPiChargeCalculator | MHMOPiChargeCalculator |
| CPEOESigmaChargeCalculator | PEOESigmaChargeCalculator |
| CTPSACalculator | TPSACalculator |
| CXLogPCalculator | XLogPCalculator |
| ►NPharm | Contains classes and functions related to pharmacophore perception and pharmacophore applications |
| CAromaticFeatureGenerator | AromaticFeatureGenerator |
| CBasicFeature | BasicFeature |
| CBasicPharmacophore | BasicPharmacophore |
| CCationPiInteractionConstraint | CationPiInteractionConstraint |
| CCationPiInteractionScore | CationPiInteractionScore |
| CCDFFeatureContainerWriter | A writer for feature container data in the native I/O format of the CDPL |
| CCDFPharmacophoreReader | A reader for pharmacophore data in the native I/O format of the CDPL |
| CDefaultInteractionAnalyzer | DefaultInteractionAnalyzer |
| CDefaultPharmacophoreGenerator | DefaultPharmacophoreGenerator |
| CFeature | Feature |
| CFeatureContainer | FeatureContainer |
| CFeatureDistanceConstraint | FeatureDistanceConstraint |
| CFeatureDistanceScore | FeatureDistanceScore |
| CFeatureGenerator | FeatureGenerator |
| CFeatureGeometryMatchFunctor | FeatureGeometryMatchFunctor |
| CFeatureInteractionScore | FeatureInteractionScore |
| CFeatureInteractionScoreCombiner | FeatureInteractionScoreCombiner |
| CFeatureMapping | A data type for the storage and lookup of arbitrary feature to feature mappings |
| CFeaturePairDistanceMatchFunctor | FeaturePairDistanceMatchFunctor |
| CFeaturePositionMatchFunctor | FeaturePositionMatchFunctor |
| CFeatureSet | FeatureSet |
| CFeatureTypeHistogram | A data type for the storage of feature type histograms of pharmacophores |
| CFeatureTypeMatchFunctor | FeatureTypeMatchFunctor |
| CFileScreeningHitCollector | FileScreeningHitCollector |
| CHBondAcceptorFeatureGenerator | HBondAcceptorFeatureGenerator |
| CHBondDonorFeatureGenerator | HBondDonorFeatureGenerator |
| CHBondingInteractionConstraint | HBondingInteractionConstraint |
| CHBondingInteractionScore | HBondingInteractionScore |
| CHydrophobicAtomFeatureGenerator | HydrophobicAtomFeatureGenerator |
| CHydrophobicFeatureGenerator | HydrophobicFeatureGenerator |
| CHydrophobicInteractionConstraint | HydrophobicInteractionConstraint |
| CHydrophobicInteractionScore | HydrophobicInteractionScore |
| CInteractionAnalyzer | InteractionAnalyzer |
| CInteractionConstraintConnector | InteractionConstraintConnector |
| CInteractionPharmacophoreGenerator | InteractionPharmacophoreGenerator |
| CIonicInteractionConstraint | IonicInteractionConstraint |
| CIonicInteractionScore | IonicInteractionScore |
| CNegIonizableFeatureGenerator | NegIonizableFeatureGenerator |
| COrthogonalPiPiInteractionConstraint | OrthogonalPiPiInteractionConstraint |
| COrthogonalPiPiInteractionScore | OrthogonalPiPiInteractionScore |
| CParallelPiPiInteractionConstraint | ParallelPiPiInteractionConstraint |
| CParallelPiPiInteractionScore | ParallelPiPiInteractionScore |
| CPatternBasedFeatureGenerator | PatternBasedFeatureGenerator |
| CPharmacophore | Pharmacophore |
| CPharmacophoreAlignment | PharmacophoreAlignment |
| CPharmacophoreFitScore | PharmacophoreFitScore |
| CPharmacophoreFitScreeningScore | PharmacophoreFitScreeningScore |
| CPharmacophoreGenerator | PharmacophoreGenerator |
| CPMLFeatureContainerWriter | A writer for feature container data in the native I/O format of LigandScout |
| CPMLPharmacophoreReader | A reader for pharmacophore data in the native I/O format of LigandScout |
| CPosIonizableFeatureGenerator | PosIonizableFeatureGenerator |
| CPSDMolecularGraphOutputHandler | A handler for the output of molecular graph dara in the PSD-format of the CDPL |
| CPSDMolecularGraphWriter | A writer for molecular graph data in the PSD-format of the CDPL |
| CPSDMoleculeInputHandler | A handler for the input of molecule data in the PSD-format of the CDPL |
| CPSDMoleculeReader | A reader for molecule data in the PSD-format of the CDPL |
| CPSDPharmacophoreInputHandler | A handler for the input of pharmacophore data in the PSD-format of the CDPL |
| CPSDPharmacophoreReader | A reader for pharmacophore data in the PSD-format of the CDPL |
| CPSDScreeningDBAccessor | A class for accessing pharmacophore screening databases in the built-in optimized format |
| CPSDScreeningDBCreator | A class for the creation of optimized pharmacophore screening databases |
| CScreeningDBAccessor | A class for accessing the data stored in pharmacophore screening databases |
| CScreeningDBCreator | A class for the creation of optimized pharmacophore screening databases |
| ►CScreeningProcessor | ScreeningProcessor |
| CSearchHit | |
| CSpatialFeatureMapping | SpatialFeatureMapping |
| CXBondAcceptorFeatureGenerator | XBondAcceptorFeatureGenerator |
| CXBondDonorFeatureGenerator | XBondDonorFeatureGenerator |
| CXBondingInteractionConstraint | XBondingInteractionConstraint |
| CXBondingInteractionScore | XBondingInteractionScore |
| ►NShape | Contains classes and functions related to molecular shape representation and processing |
| CAlignedColorTverskyScore | |
| CAlignedShapeTverskyScore | |
| CAlignedTotalOverlapTverskyScore | |
| CAlignedTverskyComboScore | |
| CAlignmentResult | |
| CColorTanimotoScore | |
| CColorTverskyScore | |
| CExactGaussianShapeOverlapFunction | |
| CFastGaussianShapeAlignment | |
| CFastGaussianShapeOverlapFunction | |
| ►CGaussianShape | A data type for the descripton of arbitrary shapes composed of spheres approximated by gaussian functions |
| CElement | |
| CGaussianShapeAlignment | |
| CGaussianShapeAlignmentStartGenerator | |
| CGaussianShapeFunction | |
| ►CGaussianShapeFunctionAlignment | |
| CResult | |
| CGaussianShapeGenerator | |
| CGaussianShapeOverlapFunction | |
| CGaussianShapeSet | |
| CPrincipalAxesAlignmentStartGenerator | |
| CReferenceColorTverskyScore | |
| CReferenceShapeTverskyScore | |
| CReferenceTotalOverlapTverskyScore | |
| CReferenceTverskyComboScore | |
| CScreeningProcessor | |
| CScreeningSettings | |
| CShapeTanimotoScore | |
| CShapeTverskyScore | |
| CTanimotoComboScore | |
| CTotalOverlapTanimotoScore | |
| CTotalOverlapTverskyScore | |
| CTverskyComboScore | |
| ►NUtil | Contains general purpose algorithms, containers, functors and other classes |
| CArray | A dynamic array class providing amortized constant time access to arbitrary elements |
| CBronKerboschAlgorithm | Implementation of the Bron-Kerbosch clique-detection algorithm [BKA] |
| CCompoundDataReader | CompoundDataReader |
| CCompressedDataReader | CompressedDataReader |
| CCompressedDataWriter | CompressedDataWriter |
| CCompressedIOStream | |
| CCompressionAlgoTraits | |
| CCompressionAlgoTraits< BZIP2 > | |
| CCompressionAlgoTraits< GZIP > | |
| CCompressionOStream | |
| CCompressionStreamBase | |
| CDecompressionIStream | |
| CDefaultDataInputHandler | DefaultDataInputHandler |
| CDefaultDataOutputHandler | DefaultDataOutputHandler |
| CDereferencer | An unary functor for the dereferenciation of pointers without null pointer checking |
| CDGCoordinatesGenerator | Generic implementation for generation of coordinates that fulfill user-provided point distance constraints [ASPE] |
| ►CDGCoordinatesGenerator< 3, T > | Specialized implementation for the generation of 3D coordinates that fulfill user-provided point distance and volume constraints [ASPE] |
| CVolumeConstraint | |
| ►CDGCoordinatesGeneratorBase | Base for classes dedicated to the generation of coordinates that fulfill user-provided point distance (and volume) constraints [ASPE] |
| CDistanceConstraint | |
| CFileDataReader | FileDataReader |
| CFileDataWriter | FileDataWriter |
| CFileRemover | |
| CIndexedElementIterator | A STL compatible random access iterator for container elements accessible by index |
| CIndirectArray | A dynamic array class for the storage of object pointers with an indirected query interface |
| CMap | A unique sorted associative container that maps keys to values |
| CMapDefaultValue | |
| CMapDefaultValue< ValueType, false > | |
| CMultiFormatDataReader | MultiFormatDataReader |
| CMultiFormatDataWriter | MultiFormatDataWriter |
| CMultiMap | A multiple sorted associative container that maps keys to values |
| CMultiMapDefaultValue | |
| CMultiMapDefaultValue< ValueType, false > | |
| CNullCheckDereferencer | An unary functor for the dereferenciation of pointers with null pointer checking |
| ►CObjectPool | A data structure that caches instances of type T up to a user specified amount |
| CDefaultConstructor | |
| CDefaultDestructor | |
| ►CObjectStack | ObjectStack |
| CDefaultConstructor | |
| CPropertyValue | An unary functor that retrieves the value of a given property from the Base::PropertyContainer instance provided as argument |
| CPropertyValueProduct | A binary functor that calculates the product of two property values retrieved from a pair of Base::PropertyContainer instances passed as argument |
| CStreamDataReader | A helper class that implements Base::DataReader for std::istream based data readers |
| ►NVis | Contains classes and functions related to data visualization |
| CBrush | Specifies the fill pattern and fill color of shapes |
| CCairoFontMetrics | Implements the FontMetrics interface for the Cairo rendering backend |
| CCairoPointer | A smart pointer managing the lifetime of allocated Cairo data structures |
| CCairoPointerTraits | |
| CCairoPointerTraits< cairo_pattern_t > | Specialization of CairoPointerTraits for the object type cairo_pattern_t |
| CCairoPointerTraits< cairo_surface_t > | Specialization of CairoPointerTraits for the object type cairo_surface_t |
| CCairoPointerTraits< cairo_t > | Specialization of CairoPointerTraits for the object type cairo_t |
| CCairoRenderer2D | Implements the Renderer2D interface on top of the Cairo 2D Graphics Library |
| CClipPathPrimitive2D | A graphics primitive representing a clipping region in 2D space |
| CColor | Specifies a color in terms of its red, green and blue components and an alpha-channel for transparency |
| CColorTable | A container for the storage and lookup of Vis::Color objects that are associated with a numeric identifier |
| CEllipsePrimitive2D | A graphics primitive representing a ellipse |
| CFont | Specifies a font for drawing text |
| CFontMetrics | An interface class with methods that provide information about the metrics of a font |
| CGraphicsPrimitive2D | The abstract base class of all 2D graphics primitives |
| CImageWriter | |
| CLine2D | Specifies a line segment in 2D space |
| CLinePrimitive2D | A graphics primitive representing a single line |
| CLineSegmentListPrimitive2D | A graphics primitive representing a list of disjoint line segments |
| CPath2D | Provides a container for painting operations, enabling arbitrary graphical shapes to be constructed and reused |
| CPath2DConverter | Provides an interface for classes that implement the conversion of Vis::Path2D objects into rendering backend specific path descriptions or drawing operations |
| CPathPrimitive2D | A graphics primitive representing an arbitrary path in 2D space |
| CPDFMolecularGraphWriter | Creates 2D structure diagrams of molecular graphs in the Portable Document Format (PDF) [WPDF] |
| CPDFReactionWriter | Creates 2D depictions of chemical reactions in the Portable Document Format (PDF) [WPDF] |
| CPen | Specifies how to draw lines and outlines of shapes |
| CPNGMolecularGraphWriter | Creates 2D structure diagrams of molecular graphs in the Portable Network Graphics (PNG) [WPNG] format |
| CPNGReactionWriter | Creates 2D depictions of chemical reactions in the Portable Network Graphics (PNG) [WPNG] format |
| CPointArray2D | Stores a set of points in 2D space |
| CPointListPrimitive2D | A graphics primitive representing a list of points |
| CPolygonPrimitive2D | A graphics primitive representing a polygon |
| CPolylinePrimitive2D | A graphics primitive representing a set of connected line segments |
| CPSMolecularGraphWriter | Creates 2D structure diagrams of molecular graphs in the PostScript (PS) [WPS] format |
| CPSReactionWriter | Creates 2D depictions of chemical reactions in the PostScript (PS) [WPS] format |
| CQtFontMetrics | Implements the FontMetrics interface for the Qt rendering backend |
| CQtObjectFactory | Provides methods for the creation of QFont, QColor, QPen and QBrush objects from Font, Color, Pen and Brush instances |
| CQtRenderer2D | Implements the Renderer2D interface on top of the Qt Toolkit |
| CReactionView2D | Implements the 2D visualization of chemical reactions |
| CRectangle2D | Specifies an axis aligned rectangular area in 2D space |
| CRenderer2D | An interface that provides methods for low level 2D drawing operations |
| CSizeSpecification | Specifies the value and type of a size attribute and defines how the value may change during processing steps |
| CStructureView2D | Implements the 2D visualization of chemical structures |
| CSVGMolecularGraphWriter | Creates 2D structure diagrams of molecular graphs in the Scalable Vector Graphics (SVG) [WSVG] format |
| CSVGReactionWriter | Creates 2D depictions of chemical reactions in the Scalable Vector Graphics (SVG) [WSVG] format |
| CTextLabelPrimitive2D | A graphics primitive representing a text label |
| CView2D | The abstract base of classes implementing the 2D visualization of data objects |
1.8.20