Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | List of all members
CDPL.Chem.BRICSFragmentGenerator Class Reference

BRICSFragmentGenerator. More...

+ Inheritance diagram for CDPL.Chem.BRICSFragmentGenerator:

Public Member Functions

None __init__ ()
 Constructs the BRICSFragmentGenerator instance.
 
None __init__ (BRICSFragmentGenerator gen)
 Initializes a copy of the BRICSFragmentGenerator instance gen. More...
 
BRICSFragmentGenerator assign (BRICSFragmentGenerator gen)
 Replaces the current state of self with a copy of the state of the BRICSFragmentGenerator instance gen. More...
 
- Public Member Functions inherited from CDPL.Chem.FragmentGenerator
None __init__ (FragmentGenerator gen)
 Initializes a copy of the FragmentGenerator instance gen. More...
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
FragmentGenerator assign (FragmentGenerator gen)
 Replaces the current state of self with a copy of the state of the FragmentGenerator instance gen. More...
 
None addFragmentationRule (MolecularGraph match_ptn, int rule_id)
 
None addFragmentationRule (FragmentationRule rule)
 
None removeFragmentationRule (int idx)
 
FragmentationRule getFragmentationRule (int idx)
 
None clearFragmentationRules ()
 
int getNumFragmentationRules ()
 
None addExcludePattern (MolecularGraph match_ptn, int rule_id)
 
None addExcludePattern (ExcludePattern excl_ptn)
 
None removeExcludePattern (int idx)
 
ExcludePattern getExcludePattern (int idx)
 
None clearExcludePatterns ()
 
int getNumExcludePatterns ()
 
None setFragmentFilterFunction (BoolConstMolecularGraphFunctor func)
 
BoolConstMolecularGraphFunctor getFragmentFilterFunction ()
 
None generate (MolecularGraph molgraph, FragmentList frag_list, bool append=False)
 
FragmentLink getFragmentLink (int idx)
 
int getNumFragmentLinks ()
 
None includeSplitBonds (bool include)
 

Additional Inherited Members

- Properties inherited from CDPL.Chem.FragmentGenerator
 objectID = property(getObjectID)
 
 fragmentFilterFunction = property(getFragmentFilterFunction, setFragmentFilterFunction)
 
 incSplitBonds = property(splitBondsIncluded, includeSplitBonds)
 
 numFragmentationRules = property(getNumFragmentationRules)
 
 numExcludePatterns = property(getNumExcludePatterns)
 
 numFragmentLinks = property(getNumFragmentLinks)
 

Detailed Description

BRICSFragmentGenerator.

See also
[BRICS]

Constructor & Destructor Documentation

◆ __init__()

None CDPL.Chem.BRICSFragmentGenerator.__init__ ( BRICSFragmentGenerator  gen)

Initializes a copy of the BRICSFragmentGenerator instance gen.

Parameters
genThe BRICSFragmentGenerator instance to copy.

Member Function Documentation

◆ assign()

BRICSFragmentGenerator CDPL.Chem.BRICSFragmentGenerator.assign ( BRICSFragmentGenerator  gen)

Replaces the current state of self with a copy of the state of the BRICSFragmentGenerator instance gen.

Parameters
genThe BRICSFragmentGenerator instance to copy.
Returns
self