| ▼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 |
| CFileExtensionSequence | |
| CDataIOBase | Provides infrastructure for the registration of I/O callback functions |
| CException | The root of the CDPL exception hierarchy |
| CFileIOStream | |
| CIOError | Thrown to indicate that an I/O operation has failed because of physical (e.g |
| ►CIOStream | |
| COpenMode | |
| CIStream | |
| CIndexError | Thrown to indicate that an index is out of range |
| CItemNotFound | Thrown to indicate that some requested data item could not be found |
| CLookupKey | An unique lookup key for control-parameter and property values |
| CNullPointerException | Thrown when an operation requires or expects a valid reference but a None reference was provided |
| COStream | |
| COperationFailed | Thrown to indicate that some requested operation has failed (e.g |
| 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 |
| CStringIOStream | |
| CValueError | Thrown to indicate errors caused by some invalid value |
| CVoidDataIOBaseFunctor | |
| CVoidFunctor | |
| CVoidLookupKeyAnyFunctor | |
| CVoidLookupKeyFunctor | |
| ►NBiomol | Contains classes and functions related to biological macromolecules |
| CAtomProperty | Provides keys for built-in Chem.Atom properties |
| CAtomPropertyDefault | Provides default values for built-in Chem.Atom properties |
| CAtomPropertyFlag | Provides flags for the specification of basic Chem.Atom properties |
| CControlParameter | Provides keys for built-in control-parameters |
| CControlParameterDefault | Provides default values for built-in control-parameters |
| CDataFormat | Provides preinitialized Base.DataFormat objects for all supported biopolymer data formats |
| CFileMMCIFBZ2MolecularGraphWriter | |
| CFileMMCIFBZ2MoleculeReader | |
| CFileMMCIFGZMolecularGraphWriter | |
| CFileMMCIFGZMoleculeReader | |
| CFileMMCIFMolecularGraphWriter | |
| CFileMMCIFMoleculeReader | |
| CFileMMTFBZ2MolecularGraphWriter | |
| CFileMMTFBZ2MoleculeReader | |
| CFileMMTFGZMolecularGraphWriter | |
| CFileMMTFGZMoleculeReader | |
| CFileMMTFMolecularGraphWriter | |
| CFileMMTFMoleculeReader | |
| CFilePDBBZ2MolecularGraphWriter | |
| CFilePDBBZ2MoleculeReader | |
| CFilePDBGZMolecularGraphWriter | |
| CFilePDBGZMoleculeReader | |
| CFilePDBMolecularGraphWriter | |
| CFilePDBMoleculeReader | |
| CHierarchyView | A data structure allowing a hierarchical view on biological macromolecules |
| CHierarchyViewChain | HierarchyViewChain |
| CHierarchyViewFragment | HierarchyViewFragment |
| CHierarchyViewModel | HierarchyViewModel |
| CHierarchyViewNode | HierarchyViewNode |
| CMMCIFBZ2MolecularGraphOutputHandler | A handler for the output of bzip2-compressed molecular graph data in the MMCIF format |
| CMMCIFBZ2MolecularGraphWriter | |
| CMMCIFBZ2MoleculeInputHandler | A handler for the input of bzip2-compressed molecule data in the MMCIF format |
| CMMCIFBZ2MoleculeReader | |
| ►CMMCIFData | A data structure for the storage of imported MMCIF data (see [MMCIF]) |
| CCategory | |
| CItem | |
| CMMCIFDataProcessingFunction | A generic wrapper class used to store a user-defined function for the processing of Biomol.MMCIFData instances |
| CMMCIFGZMolecularGraphOutputHandler | A handler for the output of gzip-compressed molecular graph data in the MMCIF format |
| CMMCIFGZMolecularGraphWriter | |
| CMMCIFGZMoleculeInputHandler | A handler for the input of gzip-compressed molecule data in the MMCIF format |
| CMMCIFGZMoleculeReader | |
| CMMCIFMolecularGraphOutputHandler | A handler for the output of molecular graph data in the MMCIF format |
| CMMCIFMolecularGraphWriter | |
| CMMCIFMoleculeInputHandler | A handler for the input of molecule data in the MMCIF format |
| CMMCIFMoleculeReader | |
| CMMTFBZ2MolecularGraphOutputHandler | A handler for the output of bzip2-compressed molecular graph data in the Macromolecular Transmission Format (MMTF) [MMTF] |
| CMMTFBZ2MolecularGraphWriter | |
| CMMTFBZ2MoleculeInputHandler | A handler for the input of bzip2-compressed molecule data in the Macromolecular Transmission Format (MMTF) [MMTF] format |
| CMMTFBZ2MoleculeReader | |
| CMMTFGZMolecularGraphOutputHandler | A handler for the output of gzip-compressed molecular graph data in the Macromolecular Transmission Format (MMTF) [MMTF] |
| CMMTFGZMolecularGraphWriter | |
| CMMTFGZMoleculeInputHandler | A handler for the input of gzip-compressed molecule data in the Macromolecular Transmission Format (MMTF) [MMTF] format |
| CMMTFGZMoleculeReader | |
| CMMTFMolecularGraphOutputHandler | A handler for the output of molecular graph data in the Macromolecular Transmission Format (MMTF) [MMTF] format |
| CMMTFMolecularGraphWriter | A writer for molecular graph data in the Macromolecular Transmission Format (MMTF) [MMTF] |
| CMMTFMoleculeInputHandler | A handler for the input of molecule data in the Macromolecular Transmission Format (MMTF)y [MMTF] |
| CMMTFMoleculeReader | A reader for molecule data in the Macromolecular Transmission Format (MMTF) [MMTF] |
| CMolecularGraphPointerStringFunctor | |
| CMolecularGraphProperty | Provides keys for built-in Chem.MolecularGraph properties |
| CMolecularGraphPropertyDefault | Provides default values for built-in Chem.MolecularGraph properties |
| CPDBBZ2MolecularGraphOutputHandler | A handler for the output of bzip2-compressed molecular graph data in the Brookhaven Protein Data Bank (PDB) [PDB] format |
| CPDBBZ2MolecularGraphWriter | |
| CPDBBZ2MoleculeInputHandler | A handler for the input of bzip2-compressed molecule data in the Brookhaven Protein Data Bank (PDB) [PDB] format |
| CPDBBZ2MoleculeReader | |
| ►CPDBData | A data structure for the storage of imported PDB data records (see [CTFILE]) |
| CRecordType | |
| CPDBFormatVersion | Provides constants for the specification of the Brookhaven Protein Data Bank (PDB) [PDB] format version |
| CPDBGZMolecularGraphOutputHandler | A handler for the output of gzip-compressed molecular graph data in the Brookhaven Protein Data Bank (PDB) [PDB] format |
| CPDBGZMolecularGraphWriter | |
| CPDBGZMoleculeInputHandler | A handler for the input of gzip-compressed molecule data in the Brookhaven Protein Data Bank (PDB) [PDB] format |
| CPDBGZMoleculeReader | |
| CPDBMolecularGraphOutputHandler | A handler for the output of molecular graph data in the Brookhaven Protein Data Bank (PDB) [PDB] format |
| CPDBMolecularGraphWriter | A writer for molecular graph data in the Brookhaven Protein Data Bank (PDB) [PDB] format |
| CPDBMoleculeInputHandler | A handler for the input of molecule 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 |
| CResidueType | |
| ►NChem | Contains classes and functions related to chemistry |
| CANDAtomMatchExpressionList | ANDAtomMatchExpressionList |
| CANDBondMatchExpressionList | ANDBondMatchExpressionList |
| CANDMolecularGraphMatchExpressionList | ANDMolecularGraphMatchExpressionList |
| CANDReactionMatchExpressionList | ANDReactionMatchExpressionList |
| CAmideImidicAcidTautomerization | AmideImidicAcidTautomerizationRule |
| 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 |
| CAtomSequence | |
| CBondSequence | |
| CAtom2DCoordinatesCalculator | Atom2DCoordinatesCalculator |
| CAtom3DCoordinatesFunction | A generic wrapper class used to store a user-defined Chem.Atom 3D-coordinates function |
| CAtom3DCoordinatesFunctor | Atom3DCoordinatesFunctor |
| CAtomArray3DCoordinatesFunctor | AtomArray3DCoordinatesFunctor |
| CAtomBondMapping | A data structure for the common storage of related atom to atom and bond to bond mappings |
| CAtomConfiguration | Provides constants that are used to specify the R/S configuration of atoms |
| 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 |
| CAtomMatchConstraint | Provides numerical identifiers for built-in Chem.Atom matching constraints |
| CAtomMatchExpression | A generic boolean expression interface for the implementation of query/target object equivalence tests in molecular graph matching algorithms |
| CAtomMatchExpressionList | A container for the storage and evaluation of logical match expression lists |
| CAtomMatchExpressionPtrAtomFunctor | |
| CAtomPredicate | A generic wrapper class used to store a user-defined atom predicate |
| CAtomProperty | Provides keys for built-in Chem.Atom properties |
| CAtomPropertyDefault | Provides default values for built-in Chem.Atom properties |
| CAtomPropertyFlag | Provides flags for the specification of basic Chem.Atom properties |
| CAtomType | Provides constants for the specification of the chemical element or generic type of an atom |
| CAtomTypeMatchExpression | AtomTypeMatchExpression |
| CAutomorphismGroupSearch | AutomorphismGroupSearch |
| CBRICSAtomLabel | Provides constants for the labeling of atoms in bonds matched by a BRICS fragmentation rule |
| CBRICSFragmentGenerator | BRICSFragmentGenerator |
| CBRICSRuleID | Provides constants for the identification of BRICS fragmentation rules |
| CBasicAtom | BasicAtom |
| CBasicBond | BasicBond |
| CBasicMolecule | BasicMolecule |
| CBasicReaction | BasicReaction |
| CBemisMurckoAnalyzer | BemisMurckoAnalyzer |
| ►CBond | Bond |
| CAtomSequence | |
| CBondConfiguration | Provides constants that are used to specify the cis/trans configuration of bonds |
| CBondConfigurationMatchExpression | BondConfigurationMatchExpression |
| CBondContainer | A common interface for data-structures that support a random access to stored Chem.Bond instances |
| CBondDirection | Provides constants for the specification of directional bonds in Daylight SMILES and SMARTS strings |
| CBondDirectionMatchExpression | BondDirectionMatchExpression |
| CBondMapping | A data type for the storage and lookup of arbitrary bond to bond mappings |
| CBondMatchConstraint | Provides numerical identifiers for built-in Chem.Bond matching constraints and flags for the specification of bond orders |
| CBondMatchExpression | A generic boolean expression interface for the implementation of query/target object equivalence tests in molecular graph matching algorithms |
| CBondMatchExpressionList | A container for the storage and evaluation of logical match expression lists |
| CBondMatchExpressionPtrBondFunctor | |
| CBondOrderCalculator | BondOrderCalculator |
| CBondPredicate | A generic wrapper class used to store a user-defined bond predicate |
| CBondProperty | Provides keys for built-in Chem.Bond properties |
| CBondPropertyDefault | Provides default values for built-in Chem.Bond properties |
| CBondPropertyFlag | Provides flags for the specification of basic Chem.Bond properties |
| CBondReactionCenterStatusMatchExpression | BondReactionCenterStatusMatchExpression |
| CBondStereoFlag | Provides constants for the specification of stereo bonds in 2D depictions of chemical structures |
| CBondStereoFlagCalculator | BondStereoFlagCalculator |
| CBondSubstituentDirectionMatchExpression | BondSubstituentDirectionMatchExpression |
| CBoolAtom2Functor | |
| CBoolAtom4Functor | |
| CBoolAtomMappingFunctor | |
| CBoolBond2Functor | |
| CBoolConstMolecularGraphFunctor | |
| CBoolEntity3D2Functor | |
| CBoolEntity3D4Functor | |
| CBoolEntity3DMappingFunctor | |
| CBoolMolecularGraphAtomBondMappingFunctor | |
| CBoolMolecularGraphFunctor | |
| CBoolSTPairArrayFunctor | |
| CCDFBZ2MolecularGraphOutputHandler | A handler for the output of gzip-compressed molecular graph data in the native I/O format of the CDPL |
| CCDFBZ2MolecularGraphWriter | |
| CCDFBZ2MoleculeInputHandler | A handler for the input of bzip2-compressed molecule data in the native I/O format of the CDPL |
| CCDFBZ2MoleculeReader | |
| CCDFBZ2ReactionInputHandler | A handler for the input of gzip-compressed reaction data in the native I/O format of the CDPL |
| CCDFBZ2ReactionOutputHandler | A handler for the output of gzip-compressed reaction data in the native I/O format of the CDPL |
| CCDFBZ2ReactionReader | |
| CCDFBZ2ReactionWriter | |
| CCDFGZMolecularGraphOutputHandler | A handler for the output of gzip-compressed molecular graph data in the native I/O format of the CDPL |
| CCDFGZMolecularGraphWriter | |
| CCDFGZMoleculeInputHandler | A handler for the input of gzip-compressed molecule data in the native I/O format of the CDPL |
| CCDFGZMoleculeReader | |
| CCDFGZReactionInputHandler | A handler for the input of gzip-compressed reaction data in the native I/O format of the CDPL |
| CCDFGZReactionOutputHandler | A handler for the output of gzip-compressed reaction data in the native I/O format of the CDPL |
| CCDFGZReactionReader | |
| CCDFGZReactionWriter | |
| CCDFMolecularGraphOutputHandler | A handler for the output of molecular graph data in the native I/O format of the CDPL |
| CCDFMolecularGraphWriter | A writer for molecular graph data in the native I/O format of the CDPL |
| CCDFMoleculeInputHandler | A handler for the input of molecule 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 |
| CCDFReactionInputHandler | A handler for the input of reaction data in the native I/O format of the CDPL |
| CCDFReactionOutputHandler | A handler for the output of reaction 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 |
| CCIPConfigurationLabeler | CIPConfigurationLabeler |
| CCIPDescriptor | Provides constants for the specification of stereogenic atom/bond configurations determined by the CIP sequence rules |
| CCIPPriorityCalculator | CIPPriorityCalculator |
| CCMLBZ2MolecularGraphOutputHandler | A handler for the output of bzip2-compressed molecular graph data in the Chemical Markup Language [CML] format |
| CCMLBZ2MolecularGraphWriter | |
| CCMLBZ2MoleculeInputHandler | A handler for the input of bzip2-compressed molecule data in the Chemical Markup Language [CML] format |
| CCMLBZ2MoleculeReader | |
| CCMLGZMolecularGraphOutputHandler | A handler for the output of gzip-compressed molecular graph data in the Chemical Markup Language [CML] format |
| CCMLGZMolecularGraphWriter | |
| CCMLGZMoleculeInputHandler | A handler for the input of gzip-compressed molecule data in the Chemical Markup Language [CML] format |
| CCMLGZMoleculeReader | |
| CCMLMolecularGraphOutputHandler | A handler for the output of molecular graph data in the Chemical Markup Language [CML] format |
| CCMLMolecularGraphWriter | A writer for molecular graph data in the Chemical Markup Language [CML] format |
| CCMLMoleculeInputHandler | A handler for the input of molecule data in the Chemical Markup Language [CML] format |
| CCMLMoleculeReader | A Reader for molecule data in the Chemical Markup Language [CML] format |
| CCanonicalNumberingCalculator | CanonicalNumberingCalculator |
| ►CChEMBLStandardizer | Implementation of the ChEMBL structure preprocessing pipeline |
| CChangeFlags | |
| CCommonConnectedSubstructureSearch | CommonConnectedSubstructureSearch |
| CCompleteRingSet | Implements the exhaustive perception of rings in a molecular graph |
| CComponentSet | Implements the perception of molecular graph components |
| CCompoundMoleculeReader | CompoundDataReader |
| CCompoundReactionReader | CompoundDataReader |
| CConjugatedRingBondPatternSwitching | ConjugatedRingBondPatternSwitching |
| CConnectedSubstructureSet | ConnectedSubstructureSet |
| CControlParameter | Provides keys for built-in control-parameters |
| CControlParameterDefault | Provides default values for built-in control-parameters |
| CCyclicSubstructure | Implements the perception of ring atoms and bonds in a molecular graph |
| CDataFormat | Provides preinitialized Base.DataFormat objects for all supported chemical data formats |
| CDefaultMultiConfMoleculeInputProcessor | MultiConfMoleculeInputProcessor |
| CDefaultTautomerGenerator | DefaultTautomerGenerator |
| CDoubleAtom2Functor | |
| CDoubleAtom2UInt2Functor | |
| CDoubleAtom2UIntFunctor | |
| CDoubleAtomFunctor | |
| CDoubleDVectorFunctor | |
| CDoubleEntity3D2Functor | |
| CDoubleEntity3DFunctor | |
| CDoubleVector3D2AtomFunctor | |
| 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 |
| CEntity3DMapping | A data type for the storage and lookup of arbitrary entity to entity mappings |
| CEntity3DProperty | Provides keys for built-in Chem.Entity3D properties |
| CExtendedSSSR | Implements the perception of the Extended Smallest Set of Smallest Rings (ESSSR) of a molecular graph |
| CFileCDFBZ2MolecularGraphWriter | |
| CFileCDFBZ2MoleculeReader | |
| CFileCDFBZ2ReactionReader | |
| CFileCDFBZ2ReactionWriter | |
| CFileCDFGZMolecularGraphWriter | |
| CFileCDFGZMoleculeReader | |
| CFileCDFGZReactionReader | |
| CFileCDFGZReactionWriter | |
| CFileCDFMolecularGraphWriter | |
| CFileCDFMoleculeReader | |
| CFileCDFReactionReader | |
| CFileCDFReactionWriter | |
| CFileCMLBZ2MolecularGraphWriter | |
| CFileCMLBZ2MoleculeReader | |
| CFileCMLGZMolecularGraphWriter | |
| CFileCMLGZMoleculeReader | |
| CFileCMLMolecularGraphWriter | |
| CFileCMLMoleculeReader | |
| CFileINCHIMolecularGraphWriter | |
| CFileINCHIMoleculeReader | |
| CFileJMEMolecularGraphWriter | |
| CFileJMEMoleculeReader | |
| CFileJMEReactionReader | |
| CFileJMEReactionWriter | |
| CFileMOL2BZ2MolecularGraphWriter | |
| CFileMOL2BZ2MoleculeReader | |
| CFileMOL2GZMolecularGraphWriter | |
| CFileMOL2GZMoleculeReader | |
| CFileMOL2MolecularGraphWriter | |
| CFileMOL2MoleculeReader | |
| CFileMOLMolecularGraphWriter | |
| CFileMOLMoleculeReader | |
| CFileRDFBZ2ReactionReader | |
| CFileRDFBZ2ReactionWriter | |
| CFileRDFGZReactionReader | |
| CFileRDFGZReactionWriter | |
| CFileRDFReactionReader | |
| CFileRDFReactionWriter | |
| CFileRXNReactionWriter | |
| CFileSDFBZ2MolecularGraphWriter | |
| CFileSDFBZ2MoleculeReader | |
| CFileSDFGZMolecularGraphWriter | |
| CFileSDFGZMoleculeReader | |
| CFileSDFMolecularGraphWriter | |
| CFileSDFMoleculeReader | |
| CFileSMARTSMolecularGraphWriter | |
| CFileSMARTSMoleculeReader | |
| CFileSMARTSReactionReader | |
| CFileSMARTSReactionWriter | |
| CFileSMILESBZ2MolecularGraphWriter | |
| CFileSMILESBZ2MoleculeReader | |
| CFileSMILESBZ2ReactionReader | |
| CFileSMILESBZ2ReactionWriter | |
| CFileSMILESGZMolecularGraphWriter | |
| CFileSMILESGZMoleculeReader | |
| CFileSMILESGZReactionReader | |
| CFileSMILESGZReactionWriter | |
| CFileSMILESMolecularGraphWriter | |
| CFileSMILESMoleculeReader | |
| CFileSMILESReactionReader | |
| CFileSMILESReactionWriter | |
| CFileXYZBZ2MolecularGraphWriter | |
| CFileXYZBZ2MoleculeReader | |
| CFileXYZGZMolecularGraphWriter | |
| CFileXYZGZMoleculeReader | |
| CFileXYZMolecularGraphWriter | |
| CFileXYZMoleculeReader | |
| ►CFragment | Fragment |
| CAtomSequence | |
| CBondSequence | |
| ►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 |
| CHybridizationState | Provides constants for the specification of atom hybridization states |
| CHydrogen3DCoordinatesCalculator | Hydrogen3DCoordinatesCalculator |
| CINCHIMolecularGraphOutputHandler | A handler for the output of molecular graph data in the IUPAC International Chemical Identifier (InChI) [INCHI] format |
| CINCHIMolecularGraphWriter | A writer for molecular graph data in the IUPAC International Chemical Identifier (InChI) [INCHI] format |
| CINCHIMoleculeInputHandler | A handler for the input of molecule 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 |
| CINCHIReturnCode | Provides constants that are used to describe the status of an InChI [INCHI] output or input operation |
| CImineEnamineTautomerization | ImineEnamineTautomerizationRule |
| CJMEMolecularGraphOutputHandler | A handler for the output of molecular graph data in the native I/O format of the JME Molecular Editor [JME] java applet |
| CJMEMolecularGraphWriter | A writer for molecular graph data in the native I/O format of the JME Molecular Editor [JME] java applet |
| CJMEMoleculeInputHandler | A handler for the input of molecule 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 |
| CJMEReactionInputHandler | A handler for the input of reaction data in the native I/O format of the JME Molecular Editor [JME] java applet |
| CJMEReactionOutputHandler | A handler for the output of reaction 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 |
| CMDLDataFormatVersion | Provides constants that are used to specify the connection table and Rxn-File version for the I/O of molecular graphs and reactions in MDL format [CTFILE] |
| CMDLParity | Provides constants that are used to specify the MDL stereo parity of atoms |
| CMOL2BZ2MolecularGraphOutputHandler | A handler for the output of bzip2-compressed molecular graph data in the Sybyl MOL2 format |
| CMOL2BZ2MolecularGraphWriter | |
| CMOL2BZ2MoleculeInputHandler | A handler for the input of bzip2-compressed molecule data in the Sybyl MOL2 format |
| CMOL2BZ2MoleculeReader | |
| CMOL2ChargeType | Provides constants for the specification of the atom charge type in Tripos MOL2 files |
| CMOL2GZMolecularGraphOutputHandler | A handler for the output of gzip-compressed molecular graph data in the Sybyl MOL2 format |
| CMOL2GZMolecularGraphWriter | |
| CMOL2GZMoleculeInputHandler | A handler for the input of gzip-compressed molecule data in the Sybyl MOL2 format |
| CMOL2GZMoleculeReader | |
| CMOL2MolecularGraphOutputHandler | A handler for the output of molecular graph data in the Sybyl MOL2 format |
| CMOL2MolecularGraphWriter | |
| CMOL2MoleculeInputHandler | A handler for the input of molecule data in the Sybyl MOL2 format |
| CMOL2MoleculeReader | |
| CMOL2MoleculeType | Provides constants for the specification of the molecule type in Tripos MOL2 files |
| CMOLMolecularGraphOutputHandler | A handler for the output of molecular graph data in the MDL Mol-File [CTFILE] format |
| CMOLMolecularGraphWriter | A writer for molecular graph data in the MDL Mol-File [CTFILE] format |
| CMOLMoleculeInputHandler | A handler for the input of molecule data in the MDL Mol-File [CTFILE] format |
| CMOLMoleculeReader | A reader for molecule data in the MDL Mol-File [CTFILE] format |
| ►CMatchConstraint | MatchConstraint |
| CRelation | Defines constants for the specification of relational constraints on the values of query/target attribute pairs |
| ►CMatchConstraintList | MatchConstraintList |
| CType | Defines constants that describe the logical type of the match constraint list |
| CMaxCommonAtomSubstructureSearch | MaxCommonAtomSubstructureSearch |
| CMaxCommonBondSubstructureSearch | MaxCommonBondSubstructureSearch |
| CMolGraphMatchExpressionPtrMolGraphFunctor | |
| ►CMolecularGraph | MolecularGraph |
| CAtomSequence | |
| CBondSequence | |
| CMolecularGraphComponentGroupingMatchExpression | MolecularGraphComponentGroupingMatchExpression |
| ►CMolecularGraphIOManager | A singleton class that serves as a global registry for Chem.MolecularGraphInputHandler and Chem.MolecularGraphOutputHandler implementation instances |
| CInputHandlerSequence | |
| COutputHandlerSequence | |
| CMolecularGraphInputHandler | |
| CMolecularGraphMatchConstraint | Provides numerical identifiers for built-in Chem.MolecularGraph matching constraints |
| CMolecularGraphMatchExpression | A generic boolean expression interface for the implementation of query/target object equivalence tests in molecular graph matching algorithms |
| CMolecularGraphMatchExpressionList | |
| CMolecularGraphOutputHandler | A factory interface providing methods for the creation of Chem.MolecularGraphWriterBase instances for data output in a particular storage format |
| CMolecularGraphProperty | Provides keys for built-in Chem.MolecularGraph properties |
| CMolecularGraphPropertyDefault | Provides default values for built-in Chem.MolecularGraph properties |
| CMolecularGraphWriter | Writer for molecule data in any supported format |
| CMolecularGraphWriterBase | An interface for writing data objects of type Chem.MolecularGraph to an arbitrary data sink |
| ►CMolecule | Molecule |
| CAtomSequence | |
| CBondSequence | |
| ►CMoleculeIOManager | A singleton class that serves as a global registry for Chem.MoleculeInputHandler and Chem.MoleculeOutputHandler implementation instances |
| CInputHandlerSequence | |
| COutputHandlerSequence | |
| CMoleculeInputHandler | A factory interface providing methods for the creation of Chem.MoleculeReaderBase instances for reading data provided in a particular storage format |
| CMoleculeOutputHandler | |
| CMoleculeReader | Reader for molecule data in any supported format |
| CMoleculeReaderBase | An interface for reading data objects of type Chem.Molecule from an arbitrary data source |
| CMorganNumberingCalculator | MorganNumberingCalculator |
| CMultiConfMoleculeInputProcessor | MultiConfMoleculeInputProcessor |
| CMultiSubstructureSearch | MultiSubstructureSearch |
| CNOTAtomMatchExpression | NOTAtomMatchExpression |
| CNOTBondMatchExpression | NOTBondMatchExpression |
| CNOTMolecularGraphMatchExpression | NOTMolecularGraphMatchExpression |
| CNOTReactionMatchExpression | NOTReactionMatchExpression |
| CNitroAciTautomerization | NitroAciTautomerizationRule |
| CNitrosoOximeTautomerization | NitrosoOximeTautomerizationRule |
| CORAtomMatchExpressionList | ORAtomMatchExpressionList |
| CORBondMatchExpressionList | ORBondMatchExpressionList |
| CORMolecularGraphMatchExpressionList | ORMolecularGraphMatchExpressionList |
| CORReactionMatchExpressionList | ORReactionMatchExpressionList |
| ►CPatternAtomTyper | PatternAtomTyper |
| CPattern | |
| ►CPatternBasedTautomerizationRule | PatternBasedTautomerizationRule |
| CBondOrderChange | |
| CPhosphinicAcidTautomerization | PhosphinicAcidTautomerizationRule |
| CPiElectronSystemList | Implements the perception of all pi electron systems present in a molecule |
| ►CProtonationStateStandardizer | Sets the protation state of molecules according to desired objectives |
| CFlavor | |
| CRDFBZ2ReactionInputHandler | A handler for the input of bzip2-compressed reaction data in the MDL RD-File [CTFILE] format |
| CRDFBZ2ReactionOutputHandler | A handler for the output of bzip2-compressed reaction data in the MDL RD-File [CTFILE] format |
| CRDFBZ2ReactionReader | |
| CRDFBZ2ReactionWriter | |
| CRDFGZReactionInputHandler | A handler for the input of gzip-compressed reaction data in the MDL RD-File [CTFILE] format |
| CRDFGZReactionOutputHandler | A handler for the output of gzip-compressed reaction data in the MDL RD-File [CTFILE] format |
| CRDFGZReactionReader | |
| CRDFGZReactionWriter | |
| CRDFReactionInputHandler | A handler for the input of reaction data in the MDL RD-File [CTFILE] format |
| CRDFReactionOutputHandler | A handler for the output of reaction data in the MDL RD-File [CTFILE] format |
| 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 |
| CRECAPAtomLabel | Provides constants for the labeling of atoms in bonds matched by a RECAP fragmentation rule |
| CRECAPFragmentGenerator | RECAPFragmentGenerator |
| CRECAPRuleID | Provides constants for the identification of RECAP fragmentation rules |
| CRXNReactionInputHandler | A handler for the input of reaction data in the MDL Rxn-File [CTFILE] format |
| CRXNReactionOutputHandler | A handler for the output of reaction data in the MDL Rxn-File [CTFILE] format |
| 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 |
| CRadicalType | Provides constants that are used to specify the degeneracy of the electronic state of radical atoms |
| ►CReaction | Reaction |
| CComponentSequence | |
| CReactionAtomMappingMatchExpression | ReactionAtomMappingMatchExpression |
| CReactionCenterStatus | Provides flags that are used to describe state changes of atoms and bonds in a reaction center |
| CReactionComponentGroupingMatchExpression | ReactionComponentGroupingMatchExpression |
| ►CReactionIOManager | A singleton class that serves as a global registry for Chem.ReactionInputHandler and Chem.ReactionOutputHandler implementation instances |
| CInputHandlerSequence | |
| COutputHandlerSequence | |
| CReactionInputHandler | A factory interface providing methods for the creation of Chem.ReactionReaderBase instances for reading data provided in a particular storage format |
| CReactionMatchConstraint | Provides numerical identifiers for built-in Chem.Reaction matching constraints |
| CReactionMatchExpression | A generic boolean expression interface for the implementation of query/target object equivalence tests in molecular graph matching algorithms |
| CReactionMatchExpressionList | |
| CReactionOutputHandler | A factory interface providing methods for the creation of Chem.ReactionWriterBase instances for data output in a particular storage format |
| CReactionProperty | Provides keys for built-in Chem.Reaction properties |
| CReactionPropertyDefault | Provides default values for built-in Chem.Reaction properties |
| CReactionReader | Reader for reaction data in any supported format |
| CReactionReaderBase | An interface for reading data objects of type Chem.Reaction from an arbitrary data source |
| CReactionRole | Provides constants that are used to specify the role of molecules (components) in a chemical reaction |
| CReactionSubstructureSearch | ReactionSubstructureSearch |
| CReactionWriter | Writer for reaction data in any supported format |
| CReactionWriterBase | An interface for writing data objects of type Chem.Reaction to an arbitrary data sink |
| CReactor | Reactor |
| ►CResonanceStructureGenerator | ResonanceStructureGenerator |
| CStructureData | |
| CSDFBZ2MolecularGraphOutputHandler | A handler for the output of bzip2-compressed molecular graph data in the MDL SD-File [CTFILE] format |
| CSDFBZ2MolecularGraphWriter | |
| CSDFBZ2MoleculeInputHandler | A handler for the input of bzip2-compressed molecule data in the MDL SD-File [CTFILE] format |
| CSDFBZ2MoleculeReader | |
| CSDFGZMolecularGraphOutputHandler | A handler for the output of gzip-compressed molecular graph data in the MDL SD-File [CTFILE] format |
| CSDFGZMolecularGraphWriter | |
| CSDFGZMoleculeInputHandler | A handler for the input of gzip-compressed molecule data in the MDL SD-File [CTFILE] format |
| CSDFGZMoleculeReader | |
| CSDFMolecularGraphOutputHandler | A handler for the output of molecular graph data in the MDL SD-File [CTFILE] format |
| CSDFMolecularGraphWriter | A writer for molecular graph data in the MDL Mol-File [CTFILE] format |
| CSDFMoleculeInputHandler | A handler for the input of molecule data in the MDL SD-File [CTFILE] format |
| CSDFMoleculeReader | A Reader for molecule data in the MDL SD-File [CTFILE] format |
| CSMARTSMolecularGraphOutputHandler | A handler for the output of molecular graph data in the Daylight SMARTS [SMARTS] format |
| CSMARTSMolecularGraphWriter | A writer for molecular graph data in the Daylight SMARTS [SMARTS] format |
| CSMARTSMoleculeInputHandler | A handler for the input of molecule data in the Daylight SMARTS [SMARTS] format |
| CSMARTSMoleculeReader | A reader for molecule data in the Daylight SMARTS [SMARTS] format |
| CSMARTSReactionInputHandler | A handler for the input of reaction data in the Daylight SMARTS [SMARTS] format |
| CSMARTSReactionOutputHandler | A handler for the output of reaction 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 |
| CSMILESBZ2MolecularGraphOutputHandler | A handler for the output of bzip2-compressed molecular graph data in the Daylight SMILES [SMILES] format |
| CSMILESBZ2MolecularGraphWriter | |
| CSMILESBZ2MoleculeInputHandler | A handler for the input of bzip2-compressed molecule data in the Daylight SMILES [SMILES] format |
| CSMILESBZ2MoleculeReader | |
| CSMILESBZ2ReactionInputHandler | A handler for the input of bzip2-compressed reaction data in the Daylight SMILES [SMILES] format |
| CSMILESBZ2ReactionOutputHandler | A handler for the output of bzip2-compressed reaction data in the Daylight SMILES [SMILES] format |
| CSMILESBZ2ReactionReader | |
| CSMILESBZ2ReactionWriter | |
| CSMILESGZMolecularGraphOutputHandler | A handler for the output of gzip-compressed molecular graph data in the Daylight SMILES [SMILES] format |
| CSMILESGZMolecularGraphWriter | |
| CSMILESGZMoleculeInputHandler | A handler for the input of gzip-compressed molecule data in Daylight SMILES [SMILES] format |
| CSMILESGZMoleculeReader | |
| CSMILESGZReactionInputHandler | A handler for the input of gzip-compressed reaction data in the Daylight SMILES [SMILES] format |
| CSMILESGZReactionOutputHandler | A handler for the output of gzip-compressed reaction data in the Daylight SMILES [SMILES] format |
| CSMILESGZReactionReader | |
| CSMILESGZReactionWriter | |
| CSMILESMolecularGraphOutputHandler | A handler for the output of molecular graph data in the Daylight SMILES [SMILES] format |
| CSMILESMolecularGraphWriter | A writer for molecular graph data in the Daylight SMILES [SMILES] format |
| CSMILESMoleculeInputHandler | A handler for the input of molecule data in the Daylight SMILES [SMILES] format |
| CSMILESMoleculeReader | A reader for molecule data in the Daylight SMILES [SMILES] format |
| CSMILESReactionInputHandler | A handler for the input of reaction data in the Daylight SMILES [SMILES] format |
| CSMILESReactionOutputHandler | A handler for the output of reaction 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 |
| CSizeTypeAtomFunctor | |
| CSizeTypeAtomMolecularGraphFunctor | |
| CSmallestSetOfSmallestRings | Implements the perception of the Smallest Set of Smallest Rings (SSSR) of a molecular graphs |
| CSpatialAtomAlignment | |
| CSpatialEntity3DAlignment | |
| ►CStereoDescriptor | A data structure for the storage and retrieval of stereochemical information about atoms and bonds |
| CReferenceAtomArray | |
| ►CStereoisomerGenerator | StereoisomerGenerator |
| CStereoDescriptorArray | |
| CStringDataBlock | An array of Chem.StringDataBlockEntry objects used to store the structure or reaction data block of an MDL SD- or RD-File data record (see [CTFILE]) |
| CStringDataBlockEntry | Represents a data item in the structure or reaction data block of an MDL SD- or RD-File data record (see [CTFILE]) |
| CSubstructureEditor | SubstructureEditor |
| ►CSubstructureHistogramCalculator | SubstructureHistogramCalculator |
| CPattern | |
| CSubstructureSearch | SubstructureSearch |
| CSulfenicAcidTautomerization | SulfenicAcidTautomerizationRule |
| CSurfaceAtomExtractor | SurfaceAtomExtractor |
| CSybylAtomType | Provides constants for the specification of the Tripos Sybyl atom type |
| CSybylBondType | Provides constants for the specification of the Tripos Sybyl bond type |
| CSymmetryClassCalculator | SymmetryClassCalculator |
| ►CTautomerGenerator | TautomerGenerator |
| CMode | |
| CTautomerScore | TautomerScore |
| CTautomerizationRule | TautomerizationRule |
| CTautomerizationType | Provides constants serving as identifiers for built-in Chem.TautomerizationRule implementations |
| CTopologicalAtomAlignment | |
| CTopologicalEntity3DAlignment | |
| CUInt64AtomFunctor | |
| CUInt64AtomMolecularGraphFunctor | |
| CUInt64BondFunctor | |
| CVector2DAtomFunctor | |
| CVector3DEntity3DFunctor | |
| CVoidMolecularGraphFunctor | |
| CVoidMoleculeMolecularGraphFunctor | |
| CXYZBZ2MolecularGraphOutputHandler | A handler for the output of bzip2-compressed molecular graph data in the XYZ format |
| CXYZBZ2MolecularGraphWriter | |
| CXYZBZ2MoleculeInputHandler | A handler for the input of bzip2-compressed molecule data in the XYZ format |
| CXYZBZ2MoleculeReader | |
| CXYZGZMolecularGraphOutputHandler | A handler for the output of gzip-compressed molecular graph data in the XYZ format |
| CXYZGZMolecularGraphWriter | |
| CXYZGZMoleculeInputHandler | A handler for the input of gzip-compressed molecule data in the XYZ format |
| CXYZGZMoleculeReader | |
| CXYZMolecularGraphOutputHandler | A handler for the output of molecular graph data in the XYZ format |
| CXYZMolecularGraphWriter | |
| CXYZMoleculeInputHandler | A handler for the input of molecule data in the XYZ format |
| CXYZMoleculeReader | |
| ►NConfGen | Contains classes and functions related to conformer ensemble generation |
| CCFLMoleculeInputHandler | A handler for the input of molecule data from conformer generator fragment libraries |
| CCFLMoleculeReader | A reader for molecule data in the native I/O format of the CDPL |
| CCallbackFunction | A generic wrapper class used to store a user-defined callback functions (see [FUNWRP]) |
| ►CCanonicalFragment | CanonicalFragment |
| CAtomMapping | |
| CConformerData | |
| CConformerGenerator | |
| CConformerGeneratorSettings | |
| CConformerSamplingMode | Provides constants used to specify the employed conformer sampling method |
| CControlParameter | Provides keys for built-in control-parameters |
| CControlParameterDefault | Provides default values for built-in control-parameters |
| ►CDGConstraintGenerator | |
| CStereoCenterData | |
| CDGConstraintGeneratorSettings | |
| CDGStructureGenerator | |
| CDGStructureGeneratorSettings | |
| CDataFormat | Provides preinitialized Base.DataFormat objects for all supported data formats |
| CFileCFLMoleculeReader | |
| CForceFieldType | Provides constants that are used to specify the forcefield that shall be used for 3D coordinates refinement and energy calculations |
| CFragmentAssembler | |
| CFragmentAssemblerSettings | |
| CFragmentConformerGenerator | |
| ►CFragmentConformerGeneratorSettings | |
| CFragmentSettings | |
| CFragmentLibrary | |
| CFragmentLibraryEntry | FragmentLibraryEntry |
| CFragmentLibraryGenerator | FragmentLibraryGenerator |
| CFragmentType | Provides constants that are used to describe the nature of fragments used to build-up molecule 3D models |
| CLogMessageCallbackFunction | A generic wrapper class used to store a user-defined callback functions |
| CNitrogenEnumerationMode | Provides constants that are used to specify the mode of invertible nitrogen enumeration |
| CRMSDConformerSelector | |
| CReturnCode | Provides constants that are used to describe the result of operations related to conformer generation |
| CStructureGenerationMode | Provides constants used to specify the employed structure generation method |
| CStructureGenerator | |
| CStructureGeneratorSettings | |
| ►CTorsionCategory | |
| CCategorySequence | |
| CRuleSequence | |
| CTorsionDriver | |
| CTorsionDriverSettings | |
| CTorsionLibrary | |
| ►CTorsionRule | |
| CAngleEntry | |
| ►CTorsionRuleMatch | |
| CAtomArray | |
| CTorsionRuleMatcher | |
| ►NDescr | Contains classes and functions related to the generation and processing of pharmacophore and molecule descriptors |
| CAtomAutoCorrelation3DVectorCalculator | AtomAutoCorrelation3DVectorCalculator |
| CAtomRDFCodeCalculator | AtomRDFCodeCalculator |
| CAutoCorrelation2DVectorCalculator | AutoCorrelation2DVectorCalculator |
| CBCUTDescriptorCalculator | BCUTDescriptorCalculator |
| CBitSetBulkSimilarityCalculator | |
| CBurdenMatrixGenerator | BurdenMatrixGenerator |
| ►CCircularFingerprintGenerator | CircularFingerprintGenerator |
| CDefAtomIdentifierFunctor | The functor for the generation of ECFP atom identifiers |
| CDefBondIdentifierFunctor | The default functor for the generation of bond identifiers |
| CCosineSimilarity | Functor class for calculating Cosine Similarities [WCOS] of bitsets and vectors |
| CDVectorBulkSimilarityCalculator | |
| CDiceSimilarity | Functor class for calculating the Dice Similarity [GSIM] of bitsets |
| CDoubleBitSet2Functor | |
| CDoubleDVector2Functor | |
| CDoubleFVector2Functor | |
| CDoubleLVector2Functor | |
| CDoubleULVector2Functor | |
| CEuclideanDistance | Functor class for calculating the Euclidean Distance [CITB] between bitsets and vectors |
| CEuclideanSimilarity | Functor class for calculating the Euclidean Similarity [GSIM] of bitsets |
| CFVectorBulkSimilarityCalculator | |
| CFeatureAutoCorrelation3DVectorCalculator | FeatureAutoCorrelation3DVectorCalculator |
| CFeatureRDFCodeCalculator | FeatureRDFCodeCalculator |
| CHammingDistance | Functor class for calculating the Hamming Distance [WHAM, CITB] between bitsets |
| CKuvekPocketDescriptorCalculator | Implements the algorithm devised by Kuvek et al |
| CLVectorBulkSimilarityCalculator | |
| CMACCSFingerprintGenerator | Generation of 166 bit MACCS key fingerprints |
| CManhattanDistance | Functor class for calculating the Manhattan Distance [MADI] between bitsets and vectors |
| CManhattanSimilarity | Functor class for calculating the Manhattan Similarity [GSIM] of bitsets |
| CMolecularComplexityCalculator | MolecularComplexityCalculator |
| ►CMoleculeAutoCorr2DDescriptorCalculator | MoleculeAutoCorr2DDescriptorCalculator |
| CMode | |
| CMoleculeAutoCorr3DDescriptorCalculator | MoleculeAutoCorr3DDescriptorCalculator |
| CMoleculeRDFDescriptorCalculator | MoleculeRDFDescriptorCalculator |
| ►CNPoint2DPharmacophoreFingerprintGenerator | NPoint2DPharmacophoreFingerprintGenerator |
| CFeatureDistanceType | |
| CNPoint3DPharmacophoreFingerprintGenerator | NPoint3DPharmacophoreFingerprintGenerator |
| CNPointPharmacophoreFingerprintGenerator | NPointPharmacophoreFingerprintGenerator |
| ►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 |
| CPubChemFingerprintGenerator | Generation of 881 bit PubChem fingerprints |
| CTanimotoSimilarity | Functor class for calculating Tanimoto Similarities [CITB] of bitsets and vectors |
| CTverskySimilarity | Functor class for calculating the Tversky Similarity [GSIM] of bitsets |
| CULVectorBulkSimilarityCalculator | |
| ►NForceField | Contains classes and functions related to molecular force fields |
| CAtomProperty | Provides keys for built-in Chem.Atom properties |
| CBondProperty | Provides keys for built-in Chem.Bond properties |
| CElasticPotential | |
| CElasticPotentialList | |
| CError | |
| CInteractionFilterFunction3 | |
| CInteractionFilterFunction4 | |
| CInteractionType | Provides flags for the specification of a set of force field interaction types |
| CMMFF94AngleBendingInteraction | |
| CMMFF94AngleBendingInteractionList | |
| 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 |
| CMMFF94AtomChargeFunction | A generic wrapper class used to store a user-defined MMFF94 partial atom charge function |
| ►CMMFF94AtomTypePropertyTable | |
| CEntry | |
| CMMFF94AtomTyper | |
| ►CMMFF94BondChargeIncrementTable | |
| CEntry | |
| CMMFF94BondStretchingInteraction | |
| CMMFF94BondStretchingInteractionList | |
| CMMFF94BondStretchingInteractionParameterizer | |
| ►CMMFF94BondStretchingParameterTable | |
| CEntry | |
| ►CMMFF94BondStretchingRuleParameterTable | |
| CEntry | |
| CMMFF94BondTypeIndexFunction | A generic wrapper class used to store a user-defined MMFF94 bond type index function |
| CMMFF94BondTyper | |
| CMMFF94ChargeCalculator | |
| ►CMMFF94DefaultStretchBendParameterTable | |
| CEntry | |
| CMMFF94ElectrostaticInteraction | |
| CMMFF94ElectrostaticInteractionList | |
| CMMFF94ElectrostaticInteractionParameterizer | |
| CMMFF94EnergyCalculator | |
| ►CMMFF94FormalAtomChargeDefinitionTable | |
| CEntry | |
| CMMFF94GradientCalculator | |
| ►CMMFF94HeavyToHydrogenAtomTypeMap | |
| CEntry | |
| CMMFF94InteractionData | |
| CMMFF94InteractionParameterizer | |
| CMMFF94NumericAtomTypeFunction | A generic wrapper class used to store a user-defined numeric MMFF94 atom type function |
| CMMFF94OutOfPlaneBendingInteraction | |
| CMMFF94OutOfPlaneBendingInteractionList | |
| CMMFF94OutOfPlaneBendingInteractionParameterizer | |
| ►CMMFF94OutOfPlaneBendingParameterTable | |
| CEntry | |
| CMMFF94ParameterSet | Provides flags for the specification of the MMFF94 parameter set to use |
| ►CMMFF94PartialBondChargeIncrementTable | |
| CEntry | |
| ►CMMFF94PrimaryToParameterAtomTypeMap | |
| CEntry | |
| CMMFF94RingSetFunction | A generic wrapper class used to store a user-defined MMFF94 ring set function |
| CMMFF94StretchBendInteraction | |
| CMMFF94StretchBendInteractionList | |
| CMMFF94StretchBendInteractionParameterizer | |
| ►CMMFF94StretchBendParameterTable | |
| CEntry | |
| CMMFF94SymbolicAtomTypeFunction | A generic wrapper class used to store a user-defined symbolic MMFF94 atom type function |
| ►CMMFF94SymbolicAtomTypePatternTable | |
| CEntry | |
| ►CMMFF94SymbolicToNumericAtomTypeMap | |
| CEntry | |
| CMMFF94TorsionInteraction | |
| CMMFF94TorsionInteractionList | |
| CMMFF94TorsionInteractionParameterizer | |
| ►CMMFF94TorsionParameterTable | |
| CEntry | |
| CMMFF94VanDerWaalsAtomParameters | |
| ►CMMFF94VanDerWaalsInteraction | |
| CHDonorAcceptorType | |
| CMMFF94VanDerWaalsInteractionList | |
| CMMFF94VanDerWaalsInteractionParameterizer | |
| ►CMMFF94VanDerWaalsParameterTable | |
| CEntry | |
| CMolecularGraphProperty | Provides keys for built-in Chem.MolecularGraph properties |
| CParameterizationFailed | |
| CTopologicalAtomDistanceFunction | A generic wrapper class used to store a user-defined topological atom-pair distance function |
| CUFFAtomType | Provides constants for the specification of Universal Force Field (UFF) atom types |
| ►CUFFAtomTypePropertyTable | |
| CEntry | |
| ►NGRAIL | Contains classes and functions related to the GRAIL method [GRAIL] |
| CAtomDensityGridCalculator | AtomDensityGridCalculator |
| CAttributedGridProperty | Provides keys for built-in Grid.AttributedGrid properties |
| CAttributedGridPropertyDefault | Provides default values for built-in Grid.AttributedGrid properties |
| ►CBindingAffinityCalculator | BindingAffinityCalculator |
| CAffinityMeasure | |
| CBuriednessGridCalculator | BuriednessGridCalculator |
| CBuriednessScore | BuriednessScore |
| CDoubleVector3DFeatureFunctor | |
| ►CFeatureInteractionScoreGridCalculator | FeatureInteractionScoreGridCalculator |
| CMaxScoreFunctor | |
| CScoreSumFunctor | |
| CFeatureType | Provides constants for the specification of pharmacophore feature types with extensions for H-bond acceptors and donors |
| CGRAILDataSetGenerator | GRAILDataSetGenerator |
| ►CGRAILDescriptorCalculator | GRAILDescriptorCalculator |
| CElementIndex | |
| ►CGRAILXDescriptorCalculator | GRAILXDescriptorCalculator |
| CElementIndex | |
| CGeneralizedBellAtomDensity | GeneralizedBellAtomDensity |
| CVoidPharmacophoreFunctor | |
| ►NGrid | Contains classes and functions related to grid based data representation and processing |
| CAttributedGrid | AttributedGrid |
| CAttributedGridProperty | Provides keys for built-in Grid.AttributedGrid properties |
| CAttributedGridPropertyDefault | Provides default values for built-in Grid.AttributedGrid properties |
| CCDFBZ2DRegularGridInputHandler | A handler for the input of bzip2-compressed spatial regular grid data in the native I/O format of the CDPL |
| CCDFBZ2DRegularGridOutputHandler | A handler for the output of bzip2-compressed spatial regular grid data in the native I/O format of the CDPL |
| CCDFBZ2DRegularGridReader | |
| CCDFBZ2DRegularGridSetInputHandler | A handler for the input of bzip2-compressed spatial regular grid set data in the native I/O format of the CDPL |
| CCDFBZ2DRegularGridSetOutputHandler | A handler for the output of bzip2-compressed spatial regular grid set data in the native I/O format of the CDPL |
| CCDFBZ2DRegularGridSetReader | |
| CCDFBZ2DRegularGridSetWriter | |
| CCDFBZ2DRegularGridWriter | |
| CCDFDRegularGridInputHandler | A handler for the input of spatial regular grid data in the native I/O format of the CDPL |
| CCDFDRegularGridOutputHandler | A handler for the output of spatial regular grid data in the native I/O format of the CDPL |
| CCDFDRegularGridReader | A reader for spatial regular grid data in the native I/O format of the CDPL |
| CCDFDRegularGridSetInputHandler | A handler for the input of spatial regular grid set data in the native I/O format of the CDPL |
| CCDFDRegularGridSetOutputHandler | A handler for the output of spatial regular grid set 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 |
| CCDFGZDRegularGridInputHandler | A handler for the input of gzip-compressed spatial regular grid data in the native I/O format of the CDPL |
| CCDFGZDRegularGridOutputHandler | A handler for the output of gzip-compressed spatial regular grid data in the native I/O format of the CDPL |
| CCDFGZDRegularGridReader | |
| CCDFGZDRegularGridSetInputHandler | A handler for the input of gzip-compressed spatial regular grid set data in the native I/O format of the CDPL |
| CCDFGZDRegularGridSetOutputHandler | A handler for the output of gzip-compressed spatial regular grid set data in the native I/O format of the CDPL |
| CCDFGZDRegularGridSetReader | |
| CCDFGZDRegularGridSetWriter | |
| CCDFGZDRegularGridWriter | |
| CCompoundDRegularGridReader | CompoundDataReader |
| CCompoundDRegularGridSetReader | CompoundDataReader |
| CControlParameter | Provides keys for built-in control-parameters |
| CControlParameterDefault | Provides default values for built-in control-parameters |
| CDRegularGrid | RegularGrid |
| ►CDRegularGridIOManager | A singleton class that serves as a global registry for Grid.DRegularGridInputHandler and Grid.DRegularGridOutputHandler implementation instances |
| CInputHandlerSequence | |
| COutputHandlerSequence | |
| CDRegularGridInputHandler | A factory interface providing methods for the creation of Grid.DRegularGridReaderBase instances for reading data provided in a particular storage format |
| CDRegularGridOutputHandler | A factory interface providing methods for the creation of Grid.DRegularGridWriterBase instances for data output in a particular storage format |
| CDRegularGridReader | Reader for grid data of type Grid.DRegularGrid in any supported format |
| CDRegularGridReaderBase | An interface for reading data objects of type Grid.DRegularGrid from an arbitrary data source |
| CDRegularGridSet | RegularGridSet |
| ►CDRegularGridSetIOManager | A singleton class that serves as a global registry for Grid.DRegularGridSetInputHandler and Grid.DRegularGridSetOutputHandler implementation instances |
| CInputHandlerSequence | |
| COutputHandlerSequence | |
| CDRegularGridSetInputHandler | A factory interface providing methods for the creation of Grid.DRegularGridSetReaderBase instances for reading data provided in a particular storage format |
| CDRegularGridSetOutputHandler | A factory interface providing methods for the creation of Grid.DRegularGridSetWriterBase instances for data output in a particular storage format |
| CDRegularGridSetReader | Reader for grid set data of type Grid.DRegularGridSet in any supported format |
| CDRegularGridSetReaderBase | An interface for reading data objects of type Grid.DRegularGridSet from an arbitrary data source |
| CDRegularGridSetWriter | Writer for grid set data of type Grid.DRegularGridSet in any supported format |
| CDRegularGridSetWriterBase | An interface for writing data objects of type Grid.DRegularGridSet to an arbitrary data sink |
| CDRegularGridWriter | Writer for grid data of type Grid.DRegularGrid in any supported format |
| CDRegularGridWriterBase | An interface for writing data objects of type Grid.DRegularGrid to an arbitrary data sink |
| CDSpatialGrid | SpatialGrid |
| CDataFormat | Provides preinitialized Base.DataFormat objects for all supported data formats |
| CFRegularGrid | RegularGrid |
| CFRegularGridSet | RegularGridSet |
| CFSpatialGrid | SpatialGrid |
| CFileCDFBZ2DRegularGridReader | |
| CFileCDFBZ2DRegularGridSetReader | |
| CFileCDFBZ2DRegularGridSetWriter | |
| CFileCDFBZ2DRegularGridWriter | |
| CFileCDFDRegularGridReader | |
| CFileCDFDRegularGridSetReader | |
| CFileCDFDRegularGridSetWriter | |
| CFileCDFDRegularGridWriter | |
| CFileCDFGZDRegularGridReader | |
| CFileCDFGZDRegularGridSetReader | |
| CFileCDFGZDRegularGridSetWriter | |
| CFileCDFGZDRegularGridWriter | |
| ►NMath | Contains classes and functions related to mathematics |
| CConstDGridExpression | |
| CConstDHomogenousCoordsAdapter | |
| CConstDMatrixColumn | |
| CConstDMatrixExpression | |
| CConstDMatrixRange | |
| CConstDMatrixRow | |
| CConstDMatrixSlice | |
| CConstDMatrixTranspose | |
| CConstDQuaternionExpression | |
| CConstDQuaternionVectorAdapter | |
| CConstDVectorExpression | |
| CConstDVectorQuaternionAdapter | |
| CConstDVectorRange | |
| CConstDVectorSlice | |
| CConstFGridExpression | |
| CConstFHomogenousCoordsAdapter | |
| CConstFMatrixColumn | |
| CConstFMatrixExpression | |
| CConstFMatrixRange | |
| CConstFMatrixRow | |
| CConstFMatrixSlice | |
| CConstFMatrixTranspose | |
| CConstFQuaternionExpression | |
| CConstFQuaternionVectorAdapter | |
| CConstFVectorExpression | |
| CConstFVectorQuaternionAdapter | |
| CConstFVectorRange | |
| CConstFVectorSlice | |
| CConstLHomogenousCoordsAdapter | |
| CConstLMatrixColumn | |
| CConstLMatrixExpression | |
| CConstLMatrixRange | |
| CConstLMatrixRow | |
| CConstLMatrixSlice | |
| CConstLMatrixTranspose | |
| CConstLQuaternionExpression | |
| CConstLQuaternionVectorAdapter | |
| CConstLVectorExpression | |
| CConstLVectorQuaternionAdapter | |
| CConstLVectorRange | |
| CConstLVectorSlice | |
| CConstLowerTriangularDMatrixAdapter | |
| CConstLowerTriangularFMatrixAdapter | |
| CConstLowerTriangularLMatrixAdapter | |
| CConstLowerTriangularULMatrixAdapter | |
| CConstULHomogenousCoordsAdapter | |
| CConstULMatrixColumn | |
| CConstULMatrixExpression | |
| CConstULMatrixRange | |
| CConstULMatrixRow | |
| CConstULMatrixSlice | |
| CConstULMatrixTranspose | |
| CConstULQuaternionExpression | |
| CConstULQuaternionVectorAdapter | |
| CConstULVectorExpression | |
| CConstULVectorQuaternionAdapter | |
| CConstULVectorRange | |
| CConstULVectorSlice | |
| CConstUnitLowerTriangularDMatrixAdapter | |
| CConstUnitLowerTriangularFMatrixAdapter | |
| CConstUnitLowerTriangularLMatrixAdapter | |
| CConstUnitLowerTriangularULMatrixAdapter | |
| CConstUnitUpperTriangularDMatrixAdapter | |
| CConstUnitUpperTriangularFMatrixAdapter | |
| CConstUnitUpperTriangularLMatrixAdapter | |
| CConstUnitUpperTriangularULMatrixAdapter | |
| CConstUpperTriangularDMatrixAdapter | |
| CConstUpperTriangularFMatrixAdapter | |
| CConstUpperTriangularLMatrixAdapter | |
| CConstUpperTriangularULMatrixAdapter | |
| CDGrid | An unbounded dense grid holding floating point values of type double |
| CDGridExpression | |
| CDHomogenousCoordsAdapter | |
| CDIdentityMatrix | |
| CDKabschAlgorithm | |
| CDMLRModel | Performs Multiple Linear Regression [WLIREG] on a set of data points \( (y_i, \vec{X}_i) \) |
| CDMatrix | An unbounded dense matrix holding floating point values of type double |
| CDMatrixColumn | |
| CDMatrixExpression | |
| CDMatrixRange | |
| CDMatrixRow | |
| CDMatrixSlice | |
| CDMatrixTranspose | |
| CDQuaternion | |
| CDQuaternionExpression | |
| CDQuaternionVectorAdapter | |
| CDRealQuaternion | |
| ►CDRegularSpatialGrid | An unbounded dense regular grid in 3D space holding floating point values of type double |
| CDataMode | |
| CDRotationMatrix | |
| CDScalarGrid | |
| CDScalarMatrix | |
| CDScalarVector | |
| CDScalingMatrix | |
| CDTranslationMatrix | |
| CDUnitVector | |
| CDVector | An unbounded dense vector holding floating point values of type double |
| ►CDVectorBFGSMinimizer | Fletcher's implementation of the BFGS method |
| CStatus | |
| CDVectorExpression | |
| CDVectorQuaternionAdapter | |
| CDVectorRange | |
| CDVectorSlice | |
| CDZeroGrid | |
| CDZeroMatrix | |
| CDZeroVector | |
| CDoubleDVector2Functor | |
| CDoubleDVectorFunctor | |
| CDoubleVector2DArray2Functor | |
| CDoubleVector2DArrayFunctor | |
| CDoubleVector3DArray2Functor | |
| CDoubleVector3DArrayFunctor | |
| CFGrid | An unbounded dense grid holding floating point values of type float |
| CFGridExpression | |
| CFHomogenousCoordsAdapter | |
| CFIdentityMatrix | |
| CFKabschAlgorithm | |
| CFMLRModel | Performs Multiple Linear Regression [WLIREG] on a set of data points \( (y_i, \vec{X}_i) \) |
| CFMatrix | An unbounded dense matrix holding floating point values of type float |
| CFMatrixColumn | |
| CFMatrixExpression | |
| CFMatrixRange | |
| CFMatrixRow | |
| CFMatrixSlice | |
| CFMatrixTranspose | |
| CFQuaternion | |
| CFQuaternionExpression | |
| CFQuaternionVectorAdapter | |
| CFRealQuaternion | |
| ►CFRegularSpatialGrid | An unbounded dense regular grid in 3D space holding floating point values of type float |
| CDataMode | |
| CFRotationMatrix | |
| CFScalarGrid | |
| CFScalarMatrix | |
| CFScalarVector | |
| CFScalingMatrix | |
| CFTranslationMatrix | |
| CFUnitVector | |
| CFVector | An unbounded dense vector holding floating point values of type float |
| ►CFVectorBFGSMinimizer | Fletcher's implementation of the BFGS method |
| CStatus | |
| CFVectorExpression | |
| CFVectorQuaternionAdapter | |
| CFVectorRange | |
| CFVectorSlice | |
| CFZeroGrid | |
| CFZeroMatrix | |
| CFZeroVector | |
| CFloatFVector2Functor | |
| CFloatFVectorFunctor | |
| CFloatVector2FArray2Functor | |
| CFloatVector2FArrayFunctor | |
| CFloatVector3FArray2Functor | |
| CFloatVector3FArrayFunctor | |
| CLHomogenousCoordsAdapter | |
| CLIdentityMatrix | |
| CLMatrix | An unbounded dense matrix holding signed integers of type long |
| CLMatrixColumn | |
| CLMatrixExpression | |
| CLMatrixRange | |
| CLMatrixRow | |
| CLMatrixSlice | |
| CLMatrixTranspose | |
| CLQuaternion | |
| CLQuaternionExpression | |
| CLQuaternionVectorAdapter | |
| CLRealQuaternion | |
| CLRotationMatrix | |
| CLScalarMatrix | |
| CLScalarVector | |
| CLScalingMatrix | |
| CLTranslationMatrix | |
| CLUnitVector | |
| CLVector | An unbounded dense vector holding signed integers of type long |
| CLVectorExpression | |
| CLVectorQuaternionAdapter | |
| CLVectorRange | |
| CLVectorSlice | |
| CLZeroMatrix | |
| CLZeroVector | |
| CLower | |
| CMatrix2D | A bounded 2x2 matrix holding floating point values of type double |
| CMatrix2F | A bounded 2x2 matrix holding floating point values of type float |
| CMatrix2L | A bounded 2x2 matrix holding signed integers of type long |
| CMatrix2UL | A bounded 2x2 matrix holding unsigned integers of type unsigned long |
| CMatrix3D | A bounded 3x3 matrix holding floating point values of type double |
| CMatrix3F | A bounded 3x3 matrix holding floating point values of type float |
| CMatrix3L | A bounded 3x3 matrix holding signed integers of type long |
| CMatrix3UL | A bounded 3x3 matrix holding unsigned integers of type unsigned long |
| CMatrix4D | A bounded 4x4 matrix holding floating point values of type double |
| CMatrix4F | A bounded 4x4 matrix holding floating point values of type float |
| CMatrix4L | A bounded 4x4 matrix holding signed integers of type long |
| CMatrix4UL | A bounded 4x4 matrix holding unsigned integers of type unsigned long |
| CRange | |
| CSlice | |
| CSparseDMatrix | An unbounded sparse matrix holding floating point values of type double |
| CSparseDVector | An unbounded sparse vector holding floating point values of type double |
| CSparseFMatrix | An unbounded sparse matrix holding floating point values of type float |
| CSparseFVector | An unbounded sparse vector holding floating point values of type float |
| CSparseLMatrix | An unbounded sparse matrix holding signed integers of type long |
| CSparseLVector | An unbounded sparse vector holding signed integers of type long |
| CSparseULMatrix | An unbounded sparse matrix holding unsigned integers of type unsigned long |
| CSparseULVector | An unbounded sparse vector holding unsigned integers of type unsigned long |
| CULHomogenousCoordsAdapter | |
| CULIdentityMatrix | |
| CULMatrix | An unbounded dense matrix holding unsigned integers of type unsigned long |
| CULMatrixColumn | |
| CULMatrixExpression | |
| CULMatrixRange | |
| CULMatrixRow | |
| CULMatrixSlice | |
| CULMatrixTranspose | |
| CULQuaternion | |
| CULQuaternionExpression | |
| CULQuaternionVectorAdapter | |
| CULRealQuaternion | |
| CULRotationMatrix | |
| CULScalarMatrix | |
| CULScalarVector | |
| CULScalingMatrix | |
| CULTranslationMatrix | |
| CULUnitVector | |
| CULVector | An unbounded dense vector holding unsigned integers of type unsigned long |
| CULVectorExpression | |
| CULVectorQuaternionAdapter | |
| CULVectorRange | |
| CULVectorSlice | |
| CULZeroMatrix | |
| CULZeroVector | |
| CUnitLower | |
| CUnitUpper | |
| CUpper | |
| CVector2D | A bounded 2 element vector holding floating point values of type double |
| CVector2DArray | An array of Math.Vector2D objects |
| CVector2DArrayAlignmentCalculator | |
| ►CVector2DArrayBFGSMinimizer | |
| CStatus | |
| CVector2F | A bounded 2 element vector holding floating point values of type float |
| CVector2FArray | An array of Math.Vector2F objects |
| CVector2FArrayAlignmentCalculator | |
| ►CVector2FArrayBFGSMinimizer | |
| CStatus | |
| CVector2L | A bounded 2 element vector holding signed integers of type long |
| CVector2LArray | An array of Math.Vector2L objects |
| CVector2UL | A bounded 2 element vector holding unsigned integers of type unsigned long |
| CVector2ULArray | An array of Math.Vector2UL objects |
| CVector3D | A bounded 3 element vector holding floating point values of type double |
| CVector3DArray | An array of Math.Vector3D objects |
| CVector3DArrayAlignmentCalculator | |
| ►CVector3DArrayBFGSMinimizer | |
| CStatus | |
| CVector3F | A bounded 3 element vector holding floating point values of type float |
| CVector3FArray | An array of Math.Vector3F objects |
| CVector3FArrayAlignmentCalculator | |
| ►CVector3FArrayBFGSMinimizer | |
| CStatus | |
| CVector3L | A bounded 3 element vector holding signed integers of type long |
| CVector3LArray | An array of Math.Vector3L objects |
| CVector3UL | A bounded 3 element vector holding unsigned integers of type unsigned long |
| CVector3ULArray | An array of Math.Vector3UL objects |
| CVector4D | A bounded 4 element vector holding floating point values of type double |
| CVector4F | A bounded 4 element vector holding floating point values of type float |
| CVector4L | A bounded 4 element vector holding signed integers of type long |
| CVector4UL | A bounded 4 element vector holding unsigned integers of type unsigned long |
| CVector7D | A bounded 7 element vector holding floating point values of type double |
| ►NMolProp | Contains classes and functions related to the calculation/preciction of physicochemical molecular properties |
| CAtomHydrophobicityCalculator | Implementation of Greene's algorithm [CATA] for the calculation of atom hydrophobicities |
| CAtomProperty | Provides keys for built-in Chem.Atom properties |
| CAtomPropertyDefault | Provides default values for built-in Chem.Atom properties |
| CBondProperty | Provides keys for built-in Chem.Bond properties |
| CCoordinationGeometry | Provides constants used to specify the spatial geometry of atom arrangements around a common central atom |
| CElementHistogram | A data type for the storage of element histograms of chemical compounds |
| CFunctionalGroupList | Implementation of Ertl's algorithm [FGPE] for the identification of functional groups in organic molecules |
| CHBondAcceptorAtomType | Provides constants used to specify the structural class of H-bond acceptor atoms |
| CHBondAcceptorAtomTyper | |
| CHBondDonorAtomType | Provides constants used to specify the structural class of H-bond donor atoms |
| CHBondDonorAtomTyper | |
| CLogSCalculator | LogSCalculator |
| CMHMOPiChargeCalculator | MHMOPiChargeCalculator |
| CMassComposition | A data type for the storage of mass percent compositions of chemical compounds |
| CMolecularGraphProperty | Provides keys for built-in Chem.MolecularGraph properties |
| CPEOESigmaChargeCalculator | PEOESigmaChargeCalculator |
| CTPSACalculator | TPSACalculator |
| CXLogPCalculator | XLogPCalculator |
| ►NPharm | Contains classes and functions related to pharmacophore perception and pharmacophore applications |
| CAromaticFeatureGenerator | AromaticFeatureGenerator |
| CBasicFeature | BasicFeature |
| CBasicPharmacophore | BasicPharmacophore |
| CBoolDoubleFunctor | |
| CBoolFeature2Functor | |
| CBoolFeature2Matrix4DFunctor | |
| CBoolFeature4Functor | |
| CBoolFeatureFunctor | |
| CBoolSearchHitDoubleFunctor | |
| CBoolSizeType2Functor | |
| CCDFBZ2FeatureContainerOutputHandler | A handler for the output of bzip2-compressed feature container data in the native I/O format of the CDPL |
| CCDFBZ2FeatureContainerWriter | |
| CCDFBZ2PharmacophoreInputHandler | A handler for the input of bzip2-compressed pharmacophore data in the native I/O format of the CDPL |
| CCDFBZ2PharmacophoreReader | |
| CCDFFeatureContainerOutputHandler | A handler for the output of feature container data in the native I/O format of the CDPL |
| CCDFFeatureContainerWriter | A writer for feature container data in the native I/O format of the CDPL |
| CCDFGZFeatureContainerOutputHandler | A handler for the output of gzip-compressed feature container data in the native I/O format of the CDPL |
| CCDFGZFeatureContainerWriter | |
| CCDFGZPharmacophoreInputHandler | A handler for the input of gzip-compressed pharmacophore data in the native I/O format of the CDPL |
| CCDFGZPharmacophoreReader | |
| CCDFPharmacophoreInputHandler | A handler for the input of pharmacophore 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 |
| CCationPiInteractionConstraint | CationPiInteractionConstraint |
| CCationPiInteractionScore | CationPiInteractionScore |
| CCompoundPharmacophoreReader | CompoundDataReader |
| CControlParameter | Provides keys for built-in control-parameters |
| CControlParameterDefault | Provides default values for built-in control-parameters |
| CDataFormat | Provides preinitialized Base.DataFormat objects for all supported data formats |
| CDefaultInteractionAnalyzer | DefaultInteractionAnalyzer |
| ►CDefaultPharmacophoreGenerator | DefaultPharmacophoreGenerator |
| CConfiguration | Flags controlling feature generation |
| CDoubleDouble2Functor | |
| CDoubleDoubleFunctor | |
| CDoubleFeature2Functor | |
| CDoubleFeature2Matrix4DFunctor | |
| CDoubleFeature2UIntFunctor | |
| CDoubleFeatureFunctor | |
| CDoubleSearchHitFunctor | |
| CFeature | Feature |
| CFeature3DCoordinatesFunction | A generic wrapper class used to store a user-defined Pharm.Feature 3D-coordinates function |
| CFeatureContainer | FeatureContainer |
| ►CFeatureContainerIOManager | A singleton class that serves as a global registry for Pharm.FeatureContainerInputHandler and Pharm.FeatureContainerOutputHandler implementation instances |
| CInputHandlerSequence | |
| COutputHandlerSequence | |
| CFeatureContainerOutputHandler | A factory interface providing methods for the creation of Pharm.FeatureContainerWriterBase instances for data output in a particular storage format |
| CFeatureContainerProperty | Provides keys for built-in Pharm.FeatureContainer properties |
| CFeatureContainerPropertyDefault | Provides default values for built-in Pharm.FeatureContainer properties |
| CFeatureContainerWriter | Writer for pharmacophore data in any supported format |
| CFeatureContainerWriterBase | An interface for writing data objects of type Pharm.FeatureContainer to an arbitrary data sink |
| CFeatureDistanceConstraint | FeatureDistanceConstraint |
| CFeatureDistanceScore | FeatureDistanceScore |
| CFeatureGenerator | FeatureGenerator |
| CFeatureGeometry | Provides constants for the specification of the generic geometry of a pharmacophore feature |
| 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 |
| CFeatureProperty | Provides keys for built-in Pharm.Feature properties |
| CFeaturePropertyDefault | Provides default values for built-in Pharm.Feature properties |
| CFeatureSet | FeatureSet |
| CFeatureType | Provides constants for the specification of the generic type of a pharmacophore feature |
| CFeatureTypeHistogram | A data type for the storage of feature type histograms of pharmacophores |
| CFeatureTypeMatchFunctor | FeatureTypeMatchFunctor |
| CFileCDFBZ2FeatureContainerWriter | |
| CFileCDFBZ2PharmacophoreReader | |
| CFileCDFFeatureContainerWriter | |
| CFileCDFGZFeatureContainerWriter | |
| CFileCDFGZPharmacophoreReader | |
| CFileCDFPharmacophoreReader | |
| CFilePMLFeatureContainerWriter | |
| CFilePMLPharmacophoreReader | |
| 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 |
| CPMLFeatureContainerOutputHandler | A handler for the output of pharmacophore data in the native I/O format of LigandScout |
| CPMLFeatureContainerWriter | A writer for feature container data in the native I/O format of LigandScout |
| CPMLPharmacophoreInputHandler | A handler for the input of pharmacophore data in the native I/O format of LigandScout |
| CPMLPharmacophoreReader | A reader for pharmacophore data in the native I/O format of LigandScout |
| 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 |
| CParallelPiPiInteractionConstraint | ParallelPiPiInteractionConstraint |
| CParallelPiPiInteractionScore | ParallelPiPiInteractionScore |
| ►CPatternBasedFeatureGenerator | PatternBasedFeatureGenerator |
| CPatternAtomLabelFlag | |
| CPharmacophore | Pharmacophore |
| CPharmacophoreAlignment | PharmacophoreAlignment |
| CPharmacophoreFitScore | PharmacophoreFitScore |
| CPharmacophoreFitScreeningScore | PharmacophoreFitScreeningScore |
| CPharmacophoreGenerator | PharmacophoreGenerator |
| ►CPharmacophoreIOManager | A singleton class that serves as a global registry for Pharm.PharmacophoreInputHandler and Pharm.PharmacophoreOutputHandler implementation instances |
| CInputHandlerSequence | |
| COutputHandlerSequence | |
| CPharmacophoreInputHandler | A factory interface providing methods for the creation of Pharm.PharmacophoreReaderBase instances for reading data provided in a particular storage format |
| CPharmacophoreReader | Reader for pharmacophore data in any supported format |
| CPharmacophoreReaderBase | An interface for reading data objects of type Pharm.Pharmacophore from an arbitrary data source |
| CPosIonizableFeatureGenerator | PosIonizableFeatureGenerator |
| CScreeningDBAccessor | A class for accessing the data stored in pharmacophore screening databases |
| ►CScreeningDBCreator | A class for the creation of optimized pharmacophore screening databases |
| CMode | |
| ►CScreeningProcessor | ScreeningProcessor |
| CHitReportMode | |
| CSearchHit | |
| CSpatialFeatureAlignment | |
| CSpatialFeatureMapping | SpatialFeatureMapping |
| CTopologicalFeatureAlignment | |
| 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 | |
| CAlignmentResultSelectionMode | |
| CBoolAlignmentResult2Functor | |
| CBoolSizeType2Functor | |
| CBoolSizeTypeFunctor | |
| CColorTanimotoScore | |
| CColorTverskyScore | |
| CDoubleAlignmentResultFunctor | |
| 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 | |
| CAlignmentMode | |
| CColorFeatureType | |
| CScreeningMode | |
| CShapeTanimotoScore | |
| CShapeTverskyScore | |
| CSymmetryClass | |
| CTanimotoComboScore | |
| CTotalOverlapTanimotoScore | |
| CTotalOverlapTverskyScore | |
| CTverskyComboScore | |
| CVector7D | |
| CVoidMolecularGraph2AlignmentResultFunctor | |
| ►NUtil | Contains general purpose algorithms, containers, functors and other classes |
| CBZip2IOStream | |
| CBZip2IStream | |
| CBZip2OStream | |
| CBitSet | A dynamic bitset class |
| CBitSetArray | An array of Util.BitSet objects |
| CBronKerboschAlgorithm | Implementation of the Bron-Kerbosch clique-detection algorithm [BKA] |
| CDArray | An array of double precision floating-point numbers |
| ►CDG2DCoordinatesGenerator | |
| CDistanceConstraint | |
| CDistanceConstraintList | |
| ►CDG3DCoordinatesGenerator | |
| CDistanceConstraint | |
| CDistanceConstraintList | |
| CVolumeConstraint | |
| CVolumeConstraintList | |
| CGZipIOStream | |
| CGZipIStream | |
| CGZipOStream | |
| CLArray | An array of unsigned integers of type long |
| 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 |
| CSArray | An array of std::string objects |
| CSTArray | An array of unsigned integers of type std::size_t |
| CSTPair | A pair of unsigned integers of type std::size_t |
| CSTPairArray | An array of pairs of unsigned integers of type std::size_t |
| CUIArray | An array of unsigned integers |
| ►NVis | Contains classes and functions related to data visualization |
| ►NCairoBackend | Contains classes related to the implementation of CDPL.Vis interfaces on top of the Cairo 2D Graphics Library [CAIRO] |
| CCairoFontMetrics | Implements the FontMetrics interface for the Cairo rendering backend |
| CCairoRenderer2D | Implements the Renderer2D interface on top of the Cairo 2D Graphics Library |
| ►NQtBackend | Contains classes related to the implementation of CDPL.Vis interfaces on top of the Qt Toolkit [QTDOC] |
| 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 |
| CAlignment | Provides flags that are used to specify the 2D alignment of graphical objects within a bounded rectangular area |
| CArrowStyle | Provides constants for the specification of reaction arrow styles in 2D depictions of chemical reactions |
| CAtomProperty | Provides keys for built-in Chem.Atom properties |
| CAtomPropertyDefault | Provides default values for built-in Chem.Atom properties |
| CBondProperty | Provides keys for built-in Chem.Bond properties |
| CBondPropertyDefault | Provides default values for built-in Chem.Bond properties |
| ►CBrush | Specifies the fill pattern and fill color of shapes |
| CStyle | Defines constants for supported fill pattern styles |
| 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 |
| CCompoundObject3DReader | |
| CControlParameter | Provides keys for built-in control-parameters |
| CControlParameterDefault | Provides default values for built-in control-parameters |
| CDataFormat | Provides preinitialized Base.DataFormat objects for all supported image output formats |
| CDefaultAtomColorTable | Provides default colors for the element dependent coloring of atom labels in 2D depictions of chemical structures |
| CDefaultFeatureColorTable | Provides default colors for the type dependent coloring of chemical features in 3D visualizations of pharmacophores |
| CEllipsePrimitive2D | A graphics primitive representing a ellipse |
| CFeatureContainerObject3DFactory | Class implementing the creation of Vis.Object3D instances providing a 3D representation of Pharm.FeatureContainer data objects for visualization purposes |
| CFeatureContainerObject3DFactoryBase | |
| CFilePDFMolecularGraphWriter | |
| CFilePDFReactionWriter | |
| CFilePLYFeatureContainerWriter | |
| CFilePLYObject3DWriter | |
| CFilePNGMolecularGraphWriter | |
| CFilePNGReactionWriter | |
| CFilePSMolecularGraphWriter | |
| CFilePSReactionWriter | |
| CFileR3DFeatureContainerWriter | |
| CFileR3DObject3DWriter | |
| CFileSTLFeatureContainerWriter | |
| CFileSTLObject3DWriter | |
| CFileSVGMolecularGraphWriter | |
| CFileSVGReactionWriter | |
| CFileVRMLFeatureContainerWriter | |
| CFileVRMLObject3DWriter | |
| 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 |
| CIcosahedronMesh3D | A pre-defined triangle mesh providing the vertices and faces of a regular icosahedron |
| CLayoutDirection | Provides constants that are used to specify the main direction of object layouts |
| CLayoutStyle | Provides constants that are used to specify the layout of a set of graphical objects |
| 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 |
| CMaterial | Defines material properties of Vis.Object3D instances |
| CMolecularGraphProperty | Provides keys for built-in Chem.MolecularGraph properties |
| CMolecularGraphPropertyDefault | Provides default values for built-in Chem.MolecularGraph properties |
| CObject3D | Object3D |
| CObject3DInputHandler | |
| CObject3DOutputHandler | |
| CObject3DProperty | Provides keys for built-in Vis.Object3D properties |
| CObject3DPropertyDefault | Provides default values for built-in Vis.Object3D properties |
| CObject3DReader | Reader for Vis.Object3D data in any supported format |
| CObject3DReaderBase | |
| CObject3DWriter | Writer for Vis.Object3D data in any supported format |
| CObject3DWriterBase | |
| CPDFMolecularGraphOutputHandler | A handler for the output of 2D depictions of chemical structures in the Portable Document Format (PDF) [WPDF] |
| CPDFMolecularGraphWriter | Creates 2D structure diagrams of molecular graphs in the Portable Document Format (PDF) [WPDF] |
| CPDFReactionOutputHandler | A handler for the output of 2D depictions of chemical reactions in the Portable Document Format (PDF) [WPDF] |
| CPDFReactionWriter | Creates 2D depictions of chemical reactions in the Portable Document Format (PDF) [WPDF] |
| CPLYFeatureContainerOutputHandler | A handler for the output of Pharm.FeatureContainer instances in the Polygon File Format [PLYFMT] |
| CPLYFeatureContainerWriter | Outputs 3D visualization data of Pharm.FeatureContainer instances in the Polygon File Format [PLYFMT] |
| CPLYObject3DOutputHandler | A handler for the output of Vis.Object3D instances in the Polygon File Format [PLYFMT] |
| CPLYObject3DWriter | Outputs 3D visualization data represented by Vis.Object3D instances in the Polygon File Format [PLYFMT] |
| CPNGMolecularGraphOutputHandler | A handler for the output of 2D depictions of chemical structures in the Portable Network Graphics (PNG) [WPNG] format |
| CPNGMolecularGraphWriter | Creates 2D structure diagrams of molecular graphs in the Portable Network Graphics (PNG) [WPNG] format |
| CPNGReactionOutputHandler | A handler for the output of 2D depictions of chemical reactions in the Portable Network Graphics (PNG) [WPNG] format |
| CPNGReactionWriter | Creates 2D depictions of chemical reactions in the Portable Network Graphics (PNG) [WPNG] format |
| CPSMolecularGraphOutputHandler | A handler for the output of 2D depictions of chemical structures in the PostScript (PS) [WPS] format |
| CPSMolecularGraphWriter | Creates 2D structure diagrams of molecular graphs in the PostScript (PS) [WPS] format |
| CPSReactionOutputHandler | A handler for the output of 2D depictions of chemical reactions in the PostScript (PS) [WPS] format |
| CPSReactionWriter | Creates 2D depictions of chemical reactions in the PostScript (PS) [WPS] format |
| ►CPath2D | Provides a container for painting operations, enabling arbitrary graphical shapes to be constructed and reused |
| CFillRule | Specifies which method to use for filling closed shapes described by the Path2D object |
| 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 |
| ►CPen | Specifies how to draw lines and outlines of shapes |
| CCapStyle | Defines constants for supported line cap styles |
| CJoinStyle | Defines constants for supported line join styles |
| CLineStyle | Defines constants for supported line styles |
| 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 |
| CR3DFeatureContainerOutputHandler | A handler for the output of Pharm.FeatureContainer instances in the Raster3D [R3DFMT] format |
| CR3DFeatureContainerWriter | Outputs 3D visualization data of Pharm.FeatureContainer instances in the Raster3D [R3DFMT] format |
| CR3DObject3DOutputHandler | A handler for the output of Vis.Object3D instances in the Raster3D [R3DFMT] format |
| CR3DObject3DWriter | Outputs 3D visualization data represented by Vis.Object3D instances in the Raster3D [R3DFMT] format |
| CReactionProperty | Provides keys for built-in Chem.Reaction properties |
| CReactionPropertyDefault | Provides default values for built-in Chem.Reaction properties |
| 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 |
| CRightFrustumMesh3D | A pre-defined triangle mesh providing the vertices and faces of a right frustum specified by the contructor arguments |
| CSTLFeatureContainerOutputHandler | A handler for the output of Pharm.FeatureContainer instances in the STL [STLFMT] format |
| CSTLFeatureContainerWriter | Outputs 3D visualization data of Pharm.FeatureContainer instances in the STL [STLFMT] format |
| CSTLObject3DOutputHandler | A handler for the output of Vis.Object3D instances in the STL [STLFMT] format |
| CSTLObject3DWriter | Outputs 3D visualization data represented by Vis.Object3D instances in the STL [STLFMT] format |
| CSVGMolecularGraphOutputHandler | A handler for the output of 2D depictions of chemical structures in the Scalable Vector Graphics (SVG) [WSVG] format |
| CSVGMolecularGraphWriter | Creates 2D structure diagrams of molecular graphs in the Scalable Vector Graphics (SVG) [WSVG] format |
| CSVGReactionOutputHandler | A handler for the output of 2D depictions of chemical reactions in the Scalable Vector Graphics (SVG) [WSVG] format |
| CSVGReactionWriter | Creates 2D depictions of chemical reactions in the Scalable Vector Graphics (SVG) [WSVG] format |
| CShape3D | The abstract base of all classes describing the geometric shape of 3D objects |
| CShape3DVisitor | The base of all Vis.Shape3D visitor implementations [VPTN] |
| CSizeAdjustment | Provides constants that are used to specify the size adjustment policy for graphical objects within a bounded rectangular area |
| CSizeSpecification | Specifies the value and type of a size attribute and defines how the value may change during processing steps |
| ►CStructureGridView2D | Implements the 2D visualization of multiple chemical structures arranged in a grid |
| CCell | Data structure storing the contents of a grid cell |
| CStructureView2D | Implements the 2D visualization of chemical structures |
| CTextBlockPrimitive2D | A graphics primitive representing a block of styled text |
| CTextLabelPrimitive2D | A graphics primitive representing a text label |
| CTorusMesh3D | A pre-defined triangle mesh providing the vertices and faces of a torus specified by the contructor arguments |
| CTriangleMesh3D | Data structure for describing the geometric shape of 3D objects by means of a triangle mesh |
| CVRMLFeatureContainerOutputHandler | A handler for the output of Pharm.FeatureContainer instances in the VRML [VRML97] format |
| CVRMLFeatureContainerWriter | Outputs 3D visualization data of Pharm.FeatureContainer instances in the VRML [VRML97] format |
| CVRMLObject3DOutputHandler | A handler for the output of Vis.Object3D instances in the VRML [VRML97] format |
| CVRMLObject3DWriter | Outputs 3D visualization data represented by Vis.Object3D instances in the VRML [VRML97] format |
| CView2D | The abstract base of classes implementing the 2D visualization of data objects |
1.9.1