►Nboost | |
►Nlogging | |
CrdLogger | |
►Nboost_adaptbx | |
►Npython | |
Costream | |
►Cstreambuf | A stream buffer getting data from and putting data into a Python file object |
Cistream | |
Costream | |
Cstreambuf_capsule | |
►NChemicalFeatures | |
CChemicalFeature | Abstract base class for chemical feature |
CFreeChemicalFeature | Class for chemical features that do not orignate from molecules |
►NDistGeom | |
CBoundsMatrix | Class to store the distance bound |
CChiralSet | Class used to store a quartet of points and chiral volume bounds on them |
CChiralViolationContrib | |
CDistViolationContrib | |
CFourthDimContrib | |
►NForceFields | |
►NMMFF | |
CAngleBendContrib | The angle-bend term for MMFF |
CAngleConstraintContrib | An angle range constraint modelled after a AngleBendContrib |
CBondStretchContrib | The bond-stretch term for MMFF |
CDistanceConstraintContrib | A distance range constraint modelled after a BondStretchContrib |
CEleContrib | Electrostatic term for MMFF |
CMMFFAngle | Class to store MMFF parameters for angle bending |
CMMFFAngleCollection | |
CMMFFAromCollection | |
CMMFFBndkCollection | |
CMMFFBond | Class to store MMFF parameters for bond stretching |
CMMFFBondCollection | |
CMMFFChg | |
CMMFFChgCollection | |
CMMFFCovRadPauEle | |
CMMFFCovRadPauEleCollection | |
CMMFFDef | Class to store MMFF atom type equivalence levels |
CMMFFDefCollection | |
CMMFFDfsbCollection | |
CMMFFHerschbachLaurie | |
CMMFFHerschbachLaurieCollection | |
CMMFFOop | Class to store MMFF parameters for out-of-plane bending |
CMMFFOopCollection | |
CMMFFPBCI | Class to store MMFF Partial Bond Charge Increments |
CMMFFPBCICollection | |
CMMFFProp | Class to store MMFF Properties |
CMMFFPropCollection | |
CMMFFStbn | Class to store MMFF parameters for stretch-bending |
CMMFFStbnCollection | |
CMMFFTor | Class to store MMFF parameters for torsions |
CMMFFTorCollection | |
CMMFFVdW | Class to store MMFF parameters for non-bonded Van der Waals |
CMMFFVdWCollection | |
CMMFFVdWRijstarEps | |
COopBendContrib | Out-of-plane term for MMFF |
CPositionConstraintContrib | A position constraint of the type 0.5k * deltaX^2 |
CStretchBendContrib | The angle-bend term for MMFF |
CTorsionAngleContrib | Torsion term for MMFF |
CTorsionConstraintContrib | A dihedral angle range constraint modelled after a TorsionContrib |
CVdWContrib | Van der Waals term for MMFF |
►NUFF | |
CAngleBendContrib | The angle-bend term for the Universal Force Field |
CAngleConstraintContrib | An angle range constraint modelled after a AngleBendContrib |
CAtomicParams | Class to store atomic parameters for the Universal Force Field |
CBondStretchContrib | The bond-stretch term for the Universal Force Field |
CDistanceConstraintContrib | A distance range constraint modelled after a BondStretchContrib |
CInversionContrib | The inversion term for the Universal Force Field |
CParamCollection | Singleton class for retrieving UFF AtomParams |
CPositionConstraintContrib | A position constraint of the type 0.5k * deltaX^2 |
CTorsionAngleContrib | Torsion term for the Universal Force Field |
CTorsionConstraintContrib | A dihedral angle range constraint modelled after a TorsionContrib |
CUFFAngle | Class to store UFF parameters for angle bending |
CUFFBond | Class to store UFF parameters for bond stretching |
CUFFInv | Class to store UFF parameters for inversions |
CUFFTor | Class to store UFF parameters for torsions |
CUFFVdW | Class to store UFF parameters for van der Waals interactions |
CvdWContrib | Van der Waals term for the Universal Force Field |
CForceField | A class to store forcefields and handle minimization |
CForceFieldContrib | Abstract base class for contributions to ForceFields |
►NInvar | |
CInvariant | |
►NQueries | |
CAndQuery | Query implementing AND: requires all children to be true |
CEqualityQuery | Query implementing ==: arguments must match a particular value (within an optional tolerance) |
CGreaterEqualQuery | Query implementing >= using a particular value (and an optional tolerance) |
CGreaterQuery | Query implementing > using a particular value (and an optional tolerance) |
CInt2Type | Class to allow integer values to pick templates |
CLessEqualQuery | Query implementing <= using a particular value (and an optional tolerance) |
CLessQuery | Query implementing < using a particular value (and an optional tolerance) |
COrQuery | Query implementing AND: requires any child to be true |
CQuery | Base class for all queries |
CRangeQuery | Query implementing a range: arguments must fall in a particular range of values |
CSetQuery | Query implementing a set: arguments must one of a set of values |
CXOrQuery | Query implementing XOR: requires exactly one child to be true |
►NRankers | Utility functionality used to rank sequences |
Cargless | |
CpairGreater | Functor for implementing > on two std::pairs. The first entries are compared |
CpairLess | Function for implementing < on two std::pairs. The first entries are compared |
►NRDCatalog | |
CCatalog | Abstract base class for a catalog object |
CCatalogEntry | Abstract base class to be used to represent an entry in a Catalog |
CCatalogParams | Abstract base class for the container used to create a catalog |
►CHierarchCatalog | A Catalog with a hierarchical structure |
Cvertex_entry_t | Used by the BGL to set up the node properties in our graph |
CLinearCatalog | Linear Catalog (analogous to an std::vector) |
►NRDDataManip | |
CMetricMatrixCalc | A generic metric matrix calculator (e.g similarity matrix or distance matrix) |
►NRDDepict | |
CEmbeddedAtom | Class that contains the data for an atoms that has alredy been embedded |
CEmbeddedFrag | Class containing a fragment of a molecule that has already been embedded |
CgtIIPair | |
►NRDFeatures | |
CExplicitFeature | |
CImplicitFeature | |
►NRDGeom | |
CGrid3D | Virtual base class for a grid object |
CGridException | |
CPoint | |
CPoint2D | |
CPoint3D | |
CPointND | |
CTransform2D | |
CTransform3D | |
CUniformGrid3D | |
►NRDInfoTheory | Class used to rank bits based on a specified measure of infomation |
CBitCorrMatGenerator | |
CInfoBitRanker | |
►NRDKit | Includes a bunch of functionality for handling Atom and Bond queries |
►NCanon | |
CAtomCompareFunctor | |
Cbondholder | |
Ccanon_atom | |
CChiralAtomCompareFunctor | |
CMolStackElem | These are the actual elements in the molecular stack |
CMolStackUnion | Used to store components in the molecular stack |
CSpecialChiralityAtomCompareFunctor | |
CSpecialSymmetryAtomCompareFunctor | |
►NDescriptors | |
CCrippenParamCollection | Singleton class for retrieving Crippen parameters |
CCrippenParams | Class used to store Crippen parameters |
►NDrawing | |
►NFingerprints | |
►NFMCS | |
CComposition2N | |
►CDuplicatedSeedCache | |
CTKey | |
CExecStatistics | |
CGraph | |
CMaximumCommonSubgraph | |
CMolFragment | |
CNewBond | |
CRingMatchTableSet | |
CSeed | |
CSeedSet | |
►CSubstructureCache | |
CHashKey | |
CKeyNumericMetrics | |
CTarget | |
CTargetMatch | |
CTArray2D | |
►NMMFF | |
CMMFFAtomProperties | |
CMMFFMolProperties | |
►NMolAlign | |
CLAP | |
CMolAlignException | |
CMolHistogram | |
CO3A | |
CO3AConstraint | |
CO3AConstraintVect | |
CO3AFuncData | |
CSDM | |
►NMolFragmenter | |
CFragmenterBondType | |
►NMolHash | |
CHashSet | |
►NSLNParse | |
CAttribType | |
►NUFF | |
►NUtils | |
CLocaleSwitcher | |
CAromaticAtomIterator_ | Iterate over aromatic atoms, this is bidirectional |
CAtom | The class for representing atoms |
CatomicData | |
CAtomIterator_ | A general random access iterator |
CAtomMonomerInfo | The abstract base class for atom-level monomer info |
CAtomPDBResidueInfo | Captures atom-level information about peptide residues |
CAtomRingQuery | |
CBadFileException | Used by various file parsing classes to indicate a bad file |
CBond | Class for representing a bond |
CBondIterator_ | Iterator for a molecule's bonds, currently BiDirectional, but it theoretically ought to be RandomAccess |
Ccharptr_functor | Functor for comparing two strings |
CChemicalReaction | This is a class for storing and applying general chemical reactions |
CChemicalReactionException | Used to indicate an error in the chemical reaction engine |
CChemicalReactionParserException | Used to indicate an error in parsing reaction data |
CConformer | The class for representing 2D or 3D conformation of a molecule |
CConformerException | Used to indicate errors from incorrect confomer access |
CConstBondIterator_ | Const iterator for a molecule's bonds, currently BiDirectional, but it theoretically ought to be RandomAccess |
CDict | The Dict class can be used to store objects of arbitrary type keyed by strings |
CDiscreteDistMat | |
CDiscreteValueVect | Class for efficiently storing vectors of discrete values |
CFeatureFileParseException | Class used to indicate errors in parsing feature definition files |
CFileParseException | Used by various file parsing classes to indicate a parse error |
CForwardSDMolSupplier | |
CFragCatalogEntry | |
CFragCatGenerator | |
CFragCatParams | Container for user parameters used to create a fragment catalog |
CFragFPGenerator | |
CGasteigerParams | |
CHasPropQuery | |
CHasPropWithValueQuery | |
CHasPropWithValueQuery< TargetPtr, std::string > | |
CHeteroatomIterator_ | Iterate over heteroatoms, this is bidirectional |
Clarger_of | Functor for returning the larger of two values |
CltDouble | Functor to compare two doubles with a tolerance |
CMatchingAtomIterator_ | Iterate over atoms matching a query function. This is bidirectional |
CMCSAtomCompareParameters | |
CMCSBondCompareParameters | |
CMCSParameters | |
CMCSProgressData | |
CMCSResult | |
CMolCatalogEntry | This class is used to store ROMol objects in a MolCatalog |
CMolCatalogParams | Container for user parameters used to create a mol catalog |
CMolChemicalFeature | |
CMolChemicalFeatureDef | |
CMolChemicalFeatureFactory | The class for finding chemical features in molecules |
CMolDraw2D | |
CMolDraw2DCairo | |
CMolDraw2DQt | |
CMolDraw2DSVG | |
CMolDraw2Dwx | |
CMolDrawOptions | |
CMolPickler | Handles pickling (serializing) molecules |
CMolPicklerException | Used to indicate exceptions whilst pickling (serializing) molecules |
CMolSanitizeException | Class for flagging sanitization errors |
CMolSupplier | |
CMolWriter | |
CPDBMolSupplier | Lazy file parser for PDB files |
CPDBWriter | |
CPeriodicTable | Singleton class for retrieving information about atoms |
CQueryAtom | Class for storing atomic queries |
CQueryAtomIterator_ | Iterate over atoms matching a query. This is bidirectional |
CQueryBond | Class for storing Bond queries |
CReactionFingerprintParams | |
CReactionPickler | Handles pickling (serializing) reactions |
CReactionPicklerException | Used to indicate exceptions whilst pickling (serializing) reactions |
CRecursiveStructureQuery | Allows use of recursive structure queries (e.g. recursive SMARTS) |
CRingInfo | A class to store information about a molecule's rings |
CROMol | ROMol is a molecule class that is intended to have a fixed topology |
CRWMol | RWMol is a molecule class that is intended to be edited |
CSDMolSupplier | |
CSDWriter | |
CSLNParseException | |
CSmilesMolSupplier | Lazy file parser for Smiles tables |
CSmilesParseException | |
CSmilesWriter | |
CSparseIntVect | Class for efficiently storing sparse vectors of ints |
CTDTMolSupplier | Lazy file parser for TDT files |
CTDTWriter | |
►NRDNumeric | |
CMatrix | A matrix class for general, non-square matrices |
CSquareMatrix | |
CSymmMatrix | A symmetric matrix class |
CVector | A class to represent vectors of numbers |
►NRDPickers | |
CDistPicker | Abstract base class to do perform item picking (typically molecules) using a distance matrix |
CHierarchicalClusterPicker | Diversity picker based on hierarchical clustering |
CMaxMinPicker | Implements the MaxMin algorithm for picking a subset of item from a pool |
CBitVect | Abstract base class for storing BitVectors |
CDatastructsException | |
CExplicitBitVect | Class for bit vectors that are densely occupied |
CIndexErrorException | Class to allow us to throw an IndexError from C++ and have it make it back to Python |
CKeyErrorException | Class to allow us to throw a KeyError from C++ and have it make it back to Python |
CPySequenceHolder | Class to hold sequences (lists, tuples, arrays, etc.) passed from Python -> C++ |
CSparseBitVect | Class for bit vectors that are sparsely occupied |
CValueErrorException | Class to allow us to throw a ValueError from C++ and have it make it back to Python |