CDPL.Chem.FragmentGenerator Class Reference

FragmentGenerator. More...

Inheritance diagram for CDPL.Chem.FragmentGenerator:

Classes
class	ExcludePattern
class	FragmentationRule
class	FragmentLink

Public Member Functions
None	__init__ ()
	Constructs the FragmentGenerator instance.
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)

Properties
	objectID = property(getObjectID)
	fragmentFilterFunction = property(getFragmentFilterFunction, setFragmentFilterFunction)
	incSplitBonds = property(splitBondsIncluded, includeSplitBonds)
	numFragmentationRules = property(getNumFragmentationRules)
	numExcludePatterns = property(getNumExcludePatterns)
	numFragmentLinks = property(getNumFragmentLinks)

Detailed Description

FragmentGenerator.

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.FragmentGenerator.__init__

(

FragmentGenerator

gen

)

Initializes a copy of the FragmentGenerator instance gen.

Parameters

gen	The FragmentGenerator instance to copy.

Member Function Documentation

getObjectID()

int CDPL.Chem.FragmentGenerator.getObjectID

(

)

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python FragmentGenerator instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two FragmentGenerator instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns

The numeric ID of the internally referenced C++ class instance.

assign()

FragmentGenerator CDPL.Chem.FragmentGenerator.assign

(

FragmentGenerator

gen

)

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

Parameters

gen	The FragmentGenerator instance to copy.

Returns

self

addFragmentationRule() [1/2]

None CDPL.Chem.FragmentGenerator.addFragmentationRule	(	MolecularGraph	match_ptn,
		int	rule_id
	)

Parameters

match_ptn
rule_id

addFragmentationRule() [2/2]

None CDPL.Chem.FragmentGenerator.addFragmentationRule

(

FragmentationRule

rule

)

Parameters

rule

removeFragmentationRule()

None CDPL.Chem.FragmentGenerator.removeFragmentationRule

(

int

idx

)

Parameters

idx

getFragmentationRule()

FragmentationRule CDPL.Chem.FragmentGenerator.getFragmentationRule

(

int

idx

)

Parameters

idx

Returns

getNumFragmentationRules()

int CDPL.Chem.FragmentGenerator.getNumFragmentationRules

(

)

Returns

addExcludePattern() [1/2]

None CDPL.Chem.FragmentGenerator.addExcludePattern	(	MolecularGraph	match_ptn,
		int	rule_id
	)

Parameters

match_ptn
rule_id

addExcludePattern() [2/2]

None CDPL.Chem.FragmentGenerator.addExcludePattern

(

ExcludePattern

excl_ptn

)

Parameters

excl_ptn

removeExcludePattern()

None CDPL.Chem.FragmentGenerator.removeExcludePattern

(

int

idx

)

Parameters

idx

getExcludePattern()

ExcludePattern CDPL.Chem.FragmentGenerator.getExcludePattern

(

int

idx

)

Parameters

idx

Returns

getNumExcludePatterns()

int CDPL.Chem.FragmentGenerator.getNumExcludePatterns

(

)

Returns

setFragmentFilterFunction()

None CDPL.Chem.FragmentGenerator.setFragmentFilterFunction

(

BoolConstMolecularGraphFunctor

func

)

Parameters

func

getFragmentFilterFunction()

BoolConstMolecularGraphFunctor CDPL.Chem.FragmentGenerator.getFragmentFilterFunction

(

)

Returns

generate()

None CDPL.Chem.FragmentGenerator.generate	(	MolecularGraph	molgraph,
		FragmentList	frag_list,
		bool	append = False
	)

Parameters

molgraph
frag_list
append

getFragmentLink()

FragmentLink CDPL.Chem.FragmentGenerator.getFragmentLink

(

int

idx

)

Parameters

idx

Returns

getNumFragmentLinks()

int CDPL.Chem.FragmentGenerator.getNumFragmentLinks

(

)

Returns

includeSplitBonds()

None CDPL.Chem.FragmentGenerator.includeSplitBonds

(

bool

include

)

Parameters

include