AdjustQueryParameters |
|
AngleBendContrib |
|
AromaticAtomIterator |
|
Atom |
The class for representing atoms.
|
Atom_Vect |
|
Atomic_Params_Vect |
|
atomicData |
|
AtomicParams |
|
AtomIterator |
|
AtomMonomerInfo |
|
AtomPDBResidueInfo |
|
AtomRingQuery |
|
BitInfoMap |
|
BitVect |
|
Bond |
class for representing a bond
|
Bond_Vect |
|
BondIterator |
iterator for a molecule's bonds, currently BiDirectional, but it theoretically ought to be RandomAccess.
|
BondStretchContrib |
|
BoundsMatrix |
|
Byte_Vect |
|
CachedMolHolder |
|
CachedSmilesMolHolder |
|
CachedTrustedSmilesMolHolder |
|
CatalogParams |
|
charptr_functor |
|
ChemicalReaction |
This is a class for storing and applying general chemical reactions.
|
ChiralSet |
|
CleanupParameters |
|
ColourPalette |
|
Conformer |
The class for representing 2D or 3D conformation of a molecule.
|
ConstBondIterator |
|
ContourParams |
|
Dict |
|
DistanceConstraintContrib |
|
DistanceGeom |
|
Double_Array |
|
Double_Pair |
|
Double_Vect |
|
DoubleMatrix |
|
DoubleSquareMatrix |
|
DoubleSymmMatrix |
|
DrawColour |
|
EBV_Vect |
|
EmbedParameters |
|
ExplicitBitVect |
|
ExtraInchiReturnValues |
|
FF_Contrib_Vect |
|
FilterCatalog |
FilterCatalog Class used to filter out undesireable molecules
Basic usage:
|
FilterCatalogEntry |
|
FilterCatalogEntry_Vect |
|
FilterCatalogEntry_VectVect |
|
FilterCatalogEntryVect |
|
FilterCatalogParams |
Paramter Class for initializing a FilterCatalog with the specified set of FilterCatalogs.
|
FilterMatch |
|
FilterMatch_Vect |
|
FilterMatcherBase |
|
Flagged_Atomic_Params_Vect |
|
Float_Pair |
|
Float_Pair_Vect |
|
ForceField |
|
ForceFieldContrib |
|
ForwardSDMolSupplier |
|
FPHolderBase |
|
FragmenterBondType |
|
gzstream |
|
HeteroatomIterator |
|
IndexErrorException |
|
Int_Double_Map |
|
Int_Int_Map |
|
Int_Int_Vect_List_Map |
|
Int_Int_Vect_Map |
|
Int_List |
|
Int_Pair |
|
Int_Point2D_Map |
|
Int_Point3D_Map |
|
Int_String_Map |
|
Int_Vect |
|
Int_Vect_List |
|
Int_Vect_Vect |
|
IntMatrix |
|
IntSymmMatrix |
|
InversionContrib |
|
Long_Pair |
|
Long_Pair_Vect |
|
ltDouble |
|
Match_Vect |
|
Match_Vect_Vect |
|
MCSAtomCompareParameters |
|
MCSBondCompareParameters |
|
MCSProgressData |
|
MCSResult |
|
MolDraw2D |
|
MolDraw2DSVG |
|
MolDrawOptions |
|
MolFileUnhandledFeatureException |
|
MolHolder |
|
MolHolderBase |
|
MolSanitizeException_Vect |
|
MolStackElem |
|
MolStackUnion |
|
MolSupplier |
|
MolWriter |
|
ParamCollection |
|
PatternHolder |
|
PDBMolSupplier |
|
PDBWriter |
|
PeriodicTable |
singleton class for retrieving information about atoms
|
Point |
|
Point_Vect |
|
Point2D |
|
Point2D_Vect |
|
Point3D |
Class representing 3D point with x, y and z coordinates.
|
Point3D_Vect |
|
PointND |
|
PropertyPickleOptions |
|
QueryAtom |
Class for storing atomic queries.
|
QueryAtomIterator |
|
QueryBond |
Class for storing Bond queries.
|
RDKFuncs |
|
RDKFuncsJNI |
|
RDProps |
|
ReactionFingerprintParams |
|
RecursiveStructureQuery |
|
ResonanceMolSupplier |
|
RGroupDecomposition |
|
RGroupDecompositionParameters |
|
RingInfo |
A class to store information about a molecule's rings.
|
ROMol |
ROMol is a molecule class that is intended to have a fixed topology.
|
ROMol_Vect |
|
ROMol_Vect_Vect |
|
RWMol |
RWMol is a molecule class that is intended to be edited.
|
SDMolSupplier |
A molecule supplier deriving its molecules from an SD file
|
SDWriter |
|
Shared_Double_Array |
|
Shared_Int_Array |
|
SmilesMolSupplier |
lazy file parser for Smiles tables
|
SmilesParserParams |
|
SmilesWriter |
The SmilesWriter is for writing molecules and properties to delimited text files.
|
Snapshot |
|
SparseIntVect32 |
|
SparseIntVect64 |
|
SparseIntVectu32 |
|
ss_matcher |
|
StereoGroup |
|
StereoGroup_Vect |
|
StereoGroupType |
|
Str_Vect |
|
String_String_Map |
|
StringInt_Pair |
|
StringMolMap |
|
StringMolMap_Vect |
|
StringROMol_VectMap |
|
SubstructLibrary |
|
SubstructMatchParameters |
|
SWIGTYPE_p_bool |
|
SWIGTYPE_p_boost__adjacency_listT_boost__vecS_boost__vecS_boost__undirectedS_RDKit__Atom_p_RDKit__Bond_p_t__edge_iterator |
|
SWIGTYPE_p_boost__detail__sp_typeinfo |
|
SWIGTYPE_p_boost__dynamic_bitsetT_t |
|
SWIGTYPE_p_boost__shared_ptrT_DistGeom__BoundsMatrix_const_t |
|
SWIGTYPE_p_boost__shared_ptrT_DistGeom__BoundsMatrix_t |
|
SWIGTYPE_p_boost__shared_ptrT_RDKit__FilterMatcherBase_t |
|
SWIGTYPE_p_boost__tupleT_double_double_double_double_t |
|
SWIGTYPE_p_double |
|
SWIGTYPE_p_f_p_q_const__RDKit__Atom__bool |
|
SWIGTYPE_p_f_p_q_const__RDKit__Atom__int |
|
SWIGTYPE_p_f_p_RDKit__Atom__bool |
|
SWIGTYPE_p_f_r_RDKit__RWMol__int |
|
SWIGTYPE_p_ForceFields__CrystalFF__CrystalFFDetails |
|
SWIGTYPE_p_int |
|
SWIGTYPE_p_p_double |
|
SWIGTYPE_p_Queries__EqualityQueryT_int_RDKit__Atom_const_p_true_t |
|
SWIGTYPE_p_Queries__EqualityQueryT_int_RDKit__Bond_const_p_true_t |
|
SWIGTYPE_p_Queries__OrQueryT_int_RDKit__Atom_const_p_true_t |
|
SWIGTYPE_p_Queries__QueryT_int_RDKit__Atom_const_p_true_t |
|
SWIGTYPE_p_Queries__QueryT_int_RDKit__Bond_const_p_true_t |
|
SWIGTYPE_p_Queries__RangeQueryT_int_RDKit__Atom_const_p_true_t |
|
SWIGTYPE_p_RDDepict__DOUBLE_SMART_PTR |
|
SWIGTYPE_p_RDKit__CXXAtomIteratorT_boost__adjacency_listT_boost__vecS_boost__vecS_boost__undirectedS_RDKit__Atom_p_RDKit__Bond_p_t_RDKit__Atom_p_t |
|
SWIGTYPE_p_RDKit__CXXBondIteratorT_boost__adjacency_listT_boost__vecS_boost__vecS_boost__undirectedS_RDKit__Atom_p_RDKit__Bond_p_t_RDKit__Bond_p_t |
|
SWIGTYPE_p_RDKit__double_source_type |
|
SWIGTYPE_p_RDKit__MatchingAtomIterator_T_RDKit__Atom_const_RDKit__ROMol_const_t |
|
SWIGTYPE_p_RDKit__MatchingAtomIterator_T_RDKit__Atom_RDKit__ROMol_t |
|
SWIGTYPE_p_RDKit__MCSParameters |
|
SWIGTYPE_p_RDKit__MolDraw2D__TextDrawType |
|
SWIGTYPE_p_RDKit__SparseIntVectT_unsigned_long_long_t |
|
SWIGTYPE_p_RDNumeric__VectorT_double_t |
|
SWIGTYPE_p_RDNumeric__VectorT_int_t |
|
SWIGTYPE_p_SparseBitVect |
|
SWIGTYPE_p_std__istream |
|
SWIGTYPE_p_std__listT_boost__shared_ptrT_RDKit__Conformer_t_t__iterator |
|
SWIGTYPE_p_std__listT_RDKit__Atom_p_t |
|
SWIGTYPE_p_std__listT_RDKit__Bond_p_t |
|
SWIGTYPE_p_std__mapT_int_std__listT_RDKit__Atom_p_t_t |
|
SWIGTYPE_p_std__mapT_int_std__listT_RDKit__Bond_p_t_t |
|
SWIGTYPE_p_std__mapT_long_long_int_t |
|
SWIGTYPE_p_std__mapT_std__pairT_boost__int32_t_int_t_double_t |
|
SWIGTYPE_p_std__mapT_unsigned_int_int_t |
|
SWIGTYPE_p_std__mapT_unsigned_int_std__pairT_double_double_t_t |
|
SWIGTYPE_p_std__mapT_unsigned_int_std__vectorT_std__vectorT_int_t_t_t |
|
SWIGTYPE_p_std__mapT_unsigned_long_long_std__vectorT_std__vectorT_int_t_t_t |
|
SWIGTYPE_p_std__ostream |
|
SWIGTYPE_p_std__string |
|
SWIGTYPE_p_std__vectorT_boost__shared_ptrT_DistGeom__ChiralSet_t_t |
|
SWIGTYPE_p_std__vectorT_boost__shared_ptrT_RDKit__FilterCatalogEntry_const_t_t |
|
SWIGTYPE_p_std__vectorT_boost__shared_ptrT_RDKit__ROMol_t_t__const_iterator |
|
SWIGTYPE_p_std__vectorT_ExplicitBitVect_p_t |
|
SWIGTYPE_p_std__vectorT_RDGeom__Point2D_t |
|
SWIGTYPE_p_std__vectorT_RDGeom__Point3D_t |
|
SWIGTYPE_p_std__vectorT_RDKit__Bond_const_p_t |
|
SWIGTYPE_p_std__vectorT_RDKit__Canon__AtomColors_t |
|
SWIGTYPE_p_std__vectorT_RDKit__Canon__MolStackElem_t |
|
SWIGTYPE_p_std__vectorT_RDKit__Dict__Pair_t |
|
SWIGTYPE_p_std__vectorT_RDKit__DrawColour_t |
|
SWIGTYPE_p_std__vectorT_RDKit__FilterCatalogParams__FilterCatalogs_t |
|
SWIGTYPE_p_std__vectorT_RDKit__ROMol_const_p_t |
|
SWIGTYPE_p_std__vectorT_RDKit__ROMol_p_t |
|
SWIGTYPE_p_std__vectorT_RDKit__RWMol_p_t |
|
SWIGTYPE_p_std__vectorT_RDKit__Snapshot_t |
|
SWIGTYPE_p_std__vectorT_short_t |
|
SWIGTYPE_p_std__vectorT_std__mapT_int_double_t_t |
|
SWIGTYPE_p_std__vectorT_std__mapT_int_RDKit__DrawColour_t_t |
|
SWIGTYPE_p_std__vectorT_std__pairT_std__string_RDKit__MolDraw2D__OrientType_t_t |
|
SWIGTYPE_p_std__vectorT_std__pairT_unsigned_int_std__string_t_t |
|
SWIGTYPE_p_std__vectorT_std__streampos_t |
|
SWIGTYPE_p_std__vectorT_std__vectorT_boost__uint32_t_t_t |
|
SWIGTYPE_p_std__vectorT_std__vectorT_std__pairT_unsigned_int_std__string_t_t_t |
|
SWIGTYPE_p_std__vectorT_std__vectorT_unsigned_long_long_t_t |
|
SWIGTYPE_p_unsigned_char |
|
SWIGTYPE_p_unsigned_int |
|
SWIGTYPE_p_void |
|
TDTMolSupplier |
lazy file parser for TDT files
|
TDTWriter |
The TDTWriter is for writing molecules and properties to TDT files
|
TorsionAngleContrib |
|
Trajectory |
|
Transform2D |
|
Transform3D |
|
UChar_Vect |
|
UFFAngle |
|
UFFBond |
|
UFFInv |
|
UFFTor |
|
UFFVdW |
|
UInt_List |
|
UInt_Pair |
|
UInt_Pair_Vect |
|
UInt_Vect |
|
UIntMolMap |
|
UIntPair |
|
UIntPairVect |
|
ValueErrorException |
|
vdWContrib |
|