Module rdfiltercatalog

Classes

[hide private]

ExclusionList

FilterCatalog

FilterCatalogEntry
FilterCatalogEntry A filter catalog entry is an entry in a filter catalog.

FilterCatalogEntryList

FilterCatalogParams

FilterHierarchyMatcher
Hierarchical Filter basic constructors: FilterHierarchyMatcher( matcher ) where can be any FilterMatcherBase (SmartsMatcher, etc) FilterHierarchyMatcher's have children and can form matching trees.

FilterMatch
Object that holds the result of running FilterMatcherBase::GetMatches

FilterMatcherBase
Base class for matching molecules to filters.

IntPair

MatchTypeVect

MolList

PythonFilterMatcher

SmartsMatcher
Smarts Matcher Filter basic constructors: SmartsMatcher( name, smarts_pattern, minCount=1, maxCount=UINT_MAX ) SmartsMatcher( name, molecule, minCount=1, maxCount=UINT_MAX )

VectFilterMatch

Functions

[hide private]

bool :

FilterCatalogCanSerialize()
Returns True if the FilterCatalog is serializable (requires boost serialization

GetFlattenedFunctionalGroupHierarchy(...)
GetFlattenedFunctionalGroupHierarchy([ (bool)normalized=False]) -> dict : Returns the flattened functional group hierarchy as a dictionary of name:ROMOL_SPTR substructure items

FilterCatalog :

GetFunctionalGroupHierarchy()
Returns the functional group hierarchy filter catalog

Variables

[hide private]

__package__ = None
hash(x)

Imports: FilterMatchOps

Function Details

[hide private]

FilterCatalogCanSerialize()

    Returns True if the FilterCatalog is serializable (requires boost serialization

    C++ signature :
        bool FilterCatalogCanSerialize()

Returns: bool :

GetFlattenedFunctionalGroupHierarchy(...)


GetFlattenedFunctionalGroupHierarchy([  (bool)normalized=False]) -> dict :
    Returns the flattened functional group hierarchy as a dictionary  of name:ROMOL_SPTR substructure items

    C++ signature :
        boost::python::dict GetFlattenedFunctionalGroupHierarchy([ bool=False])

GetFunctionalGroupHierarchy()

    Returns the functional group hierarchy filter catalog

    C++ signature :
        RDKit::FilterCatalog GetFunctionalGroupHierarchy()

Returns: FilterCatalog :