CDPL.Chem.SubstructureEditor Class Reference

SubstructureEditor. More...

Inheritance diagram for CDPL.Chem.SubstructureEditor:

Public Member Functions
None	__init__ ()
	Constructs the SubstructureEditor instance.
None	__init__ (SubstructureEditor editor)
	Constructs a copy of the SubstructureEditor instance editor. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
SubstructureEditor	assign (SubstructureEditor editor)
	Replaces the current state of self with a copy of the state of the SubstructureEditor instance editor. More...
None	addSearchPattern (MolecularGraph molgraph)
	Appends a new substructure search pattern to the current set of patterns. More...
int	getNumSearchPatterns ()
MolecularGraph	getSearchPattern (int idx)
None	removeSearchPattern (int idx)
None	clearSearchPatterns ()
	Clears the current set of substructuresearch patterns.
None	addExcludePattern (MolecularGraph molgraph)
	Appends a new substructure exclude pattern to the current set of patterns. More...
int	getNumExcludePatterns ()
MolecularGraph	getExcludePattern (int idx)
None	removeExcludePattern (int idx)
None	clearExcludePatterns ()
	Clears the current set of substructure exclude patterns.
None	setResultPattern (MolecularGraph molgraph)
MolecularGraph	getResultPattern ()
None	clear ()
	Clears the current editing result pattern and the sets of substructure search and exclude patterns.
int	edit (Molecule mol)
int	edit (MolecularGraph molgraph, Molecule res_mol)

Properties
	objectID = property(getObjectID)
	numSearchPatterns = property(getNumSearchPatterns)
	numExcludePatterns = property(getNumExcludePatterns)
	resultPattern = property(getResultPattern, setResultPattern)

Detailed Description

SubstructureEditor.

Since

1.3.0

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.SubstructureEditor.__init__

(

SubstructureEditor

editor

)

Constructs a copy of the SubstructureEditor instance editor.

Parameters

editor

The SubstructureEditor instance to copy.

Member Function Documentation

getObjectID()

int CDPL.Chem.SubstructureEditor.getObjectID

(

)

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

Different Python SubstructureEditor 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 SubstructureEditor 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()

SubstructureEditor CDPL.Chem.SubstructureEditor.assign

(

SubstructureEditor

editor

)

Replaces the current state of self with a copy of the state of the SubstructureEditor instance editor.

Parameters

editor

The SubstructureEditor instance to copy.

Returns

self

addSearchPattern()

None CDPL.Chem.SubstructureEditor.addSearchPattern

(

MolecularGraph

molgraph

)

Appends a new substructure search pattern to the current set of patterns.

Parameters

molgraph

The molecular graph of the substructure search pattern to add.

getNumSearchPatterns()

int CDPL.Chem.SubstructureEditor.getNumSearchPatterns

(

)

Returns

getSearchPattern()

MolecularGraph CDPL.Chem.SubstructureEditor.getSearchPattern

(

int

idx

)

Parameters

idx

Returns

removeSearchPattern()

None CDPL.Chem.SubstructureEditor.removeSearchPattern

(

int

idx

)

Parameters

idx

addExcludePattern()

None CDPL.Chem.SubstructureEditor.addExcludePattern

(

MolecularGraph

molgraph

)

Appends a new substructure exclude pattern to the current set of patterns.

Parameters

molgraph

The molecular graph of the substructure exclude pattern to add.

getNumExcludePatterns()

int CDPL.Chem.SubstructureEditor.getNumExcludePatterns

(

)

Returns

getExcludePattern()

MolecularGraph CDPL.Chem.SubstructureEditor.getExcludePattern

(

int

idx

)

Parameters

idx

Returns

removeExcludePattern()

None CDPL.Chem.SubstructureEditor.removeExcludePattern

(

int

idx

)

Parameters

idx

setResultPattern()

None CDPL.Chem.SubstructureEditor.setResultPattern

(

MolecularGraph

molgraph

)

Parameters

molgraph

getResultPattern()

MolecularGraph CDPL.Chem.SubstructureEditor.getResultPattern

(

)

Returns

edit() [1/2]

int CDPL.Chem.SubstructureEditor.edit

(

Molecule

mol

)

Parameters

mol

Returns

edit() [2/2]

int CDPL.Chem.SubstructureEditor.edit	(	MolecularGraph	molgraph,
		Molecule	res_mol
	)

Parameters

molgraph
res_mol

Returns