CDPL.ConfGen.CanonicalFragment Class Reference

CanonicalFragment. More...

Inheritance diagram for CDPL.ConfGen.CanonicalFragment:

Classes
class	AtomMapping

Public Member Functions
None	__init__ ()
	Constructs an empty CanonicalFragment instance.
None	__init__ (Chem.MolecularGraph molgraph, Chem.MolecularGraph parent)
	Constructs a CanonicalFragment instance that contains the relevant atoms and bonds of the molecular graph molgraph. More...
None	__init__ (CanonicalFragment frag)
	Initializes a copy of the CanonicalFragment instance frag. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
CanonicalFragment	assign (CanonicalFragment frag)
	Replaces the current state of self with a copy of the state of the CanonicalFragment instance frag. More...
None	create (Chem.MolecularGraph molgraph, Chem.MolecularGraph parent, bool modify=True, bool strip_aro_subst=True)
int	getHashCode ()
None	clear ()
Chem.AtomMapping	getAtomMapping ()
Public Member Functions inherited from CDPL.Chem.MolecularGraph
AtomSequence	getAtoms ()
BondSequence	getBonds ()
MolecularGraph	clone ()
	Creates a copy of the molecular graph. More...
Atom	getAtom (int idx)
bool	containsAtom (Atom atom)
int	getAtomIndex (Atom atom)
int	getNumAtoms ()
None	orderAtoms (ForceField.InteractionFilterFunction2 func)
Entity3D	getEntity (int idx)
int	getNumEntities ()
Bond	getBond (int idx)
bool	containsBond (Bond bond)
None	orderBonds (BoolBond2Functor func)
int	getBondIndex (Bond bond)
int	getNumBonds ()
bool	__contains__ (Atom atom)
	Returns the result of the membership test operation atom in self. More...
bool	__contains__ (Bond bond)
	Returns the result of the membership test operation bond in self. More...
bool	__contains__ (Base.LookupKey key)
	Returns the result of the membership test operation key in self. More...
Base.Any	__getitem__ (Base.LookupKey key)
None	__setitem__ (Base.LookupKey key, Base.Any value)
bool	__delitem__ (Base.LookupKey key)
int	__len__ ()
Public Member Functions inherited from CDPL.Chem.AtomContainer
Atom	__getitem__ (int idx)
Public Member Functions inherited from CDPL.Chem.BondContainer
Bond	__getitem__ (int idx)
Public Member Functions inherited from CDPL.Base.PropertyContainer
int	getNumProperties ()
	Returns the number of property entries. More...
Any	getPropertyOrDefault (LookupKey key, Any def_value)
list	getPropertyKeys ()
list	getPropertyValues ()
list	getProperties ()
	Returns a reference to itself. More...
None	setProperty (LookupKey key, Any value)
bool	removeProperty (LookupKey key)
	Clears the value of the property specified by key. More...
Any	getProperty (LookupKey key, bool throw_=False)
	Returns the value of the property specified by key. More...
bool	isPropertySet (LookupKey key)
	Tells whether or not a value has been assigned to the property specified by key. More...
None	clearProperties ()
	Clears all property values.
None	addProperties (PropertyContainer cntnr)
	Adds the property value entries in the PropertyContainer instance cntnr. More...
None	copyProperties (PropertyContainer cntnr)
	Replaces the current set of properties by a copy of the entries in cntnr. More...
None	swap (PropertyContainer cntnr)
	Exchanges the properties of this container with the properties of the container cntnr. More...
Any	__getitem__ (LookupKey key)
bool	__contains__ (LookupKey key)
	Returns the result of the membership test operation key in self. More...
None	__setitem__ (LookupKey key, Any value)
bool	__delitem__ (LookupKey key)

Properties
	objectID = property(getObjectID)
	hashCode = property(getHashCode)
	atomMapping = property(getAtomMapping)
Properties inherited from CDPL.Chem.MolecularGraph
	atoms = property(getAtoms)
	bonds = property(getBonds)
Properties inherited from CDPL.Chem.AtomContainer
	numAtoms = property(getNumAtoms)
Properties inherited from CDPL.Chem.Entity3DContainer
	objectID = property(getObjectID)
	numEntities = property(getNumEntities)
Properties inherited from CDPL.Chem.BondContainer
	objectID = property(getObjectID)
	numBonds = property(getNumBonds)
Properties inherited from CDPL.Base.PropertyContainer
	objectID = property(getObjectID)
	propertyKeys = property(getPropertyKeys)
	propertyValues = property(getPropertyValues)
	properties = property(getProperties)
	numProperties = property(getNumProperties)

Detailed Description

CanonicalFragment.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ConfGen.CanonicalFragment.__init__	(	Chem.MolecularGraph	molgraph,
		Chem.MolecularGraph	parent
	)

Constructs a CanonicalFragment instance that contains the relevant atoms and bonds of the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to generate the fragments.
parent	The parent molecular graph the fragment is coming from.

__init__() [2/2]

None CDPL.ConfGen.CanonicalFragment.__init__

(

CanonicalFragment

frag

)

Initializes a copy of the CanonicalFragment instance frag.

Parameters

frag	The CanonicalFragment instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ConfGen.CanonicalFragment.getObjectID

(

)

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

Different Python CanonicalFragment 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 CanonicalFragment 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.

Reimplemented from CDPL.Base.PropertyContainer.

assign()

CanonicalFragment CDPL.ConfGen.CanonicalFragment.assign

(

CanonicalFragment

frag

)

Replaces the current state of self with a copy of the state of the CanonicalFragment instance frag.

Parameters

frag	The CanonicalFragment instance to copy.

Returns

self

create()

None CDPL.ConfGen.CanonicalFragment.create	(	Chem.MolecularGraph	molgraph,
		Chem.MolecularGraph	parent,
		bool	modify = True,
		bool	strip_aro_subst = True
	)

Parameters

molgraph
parent
modify
strip_aro_subst

getHashCode()

int CDPL.ConfGen.CanonicalFragment.getHashCode

(

)

Returns

getAtomMapping()

Chem.AtomMapping CDPL.ConfGen.CanonicalFragment.getAtomMapping

(

)

Returns