CDPL.ConfGen.FragmentLibraryEntry Class Reference

FragmentLibraryEntry. More...

Inheritance diagram for CDPL.ConfGen.FragmentLibraryEntry:

Public Member Functions
None	__init__ ()
	Constructs an empty FragmentLibraryEntry instance.
None	__init__ (FragmentLibraryEntry entry)
	Initializes a copy of the FragmentLibraryEntry instance entry. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
FragmentLibraryEntry	assign (FragmentLibraryEntry entry)
	Replaces the current state of self with a copy of the state of the FragmentLibraryEntry instance entry. More...
None	setHashCode (int hash_code)
int	getHashCode ()
None	setSMILES (str smiles)
str	getSMILES ()
int	getNumAtoms ()
int	getNumConformers ()
None	clearConformers ()
None	addConformer (ConformerData conf_data)
ConformerData	getConformer (int idx)
ConformerData	__getitem__ (int idx)

Properties
	objectID = property(getObjectID)
	numConformers = property(getNumConformers)
	numAtoms = property(getNumAtoms)
	hashCode = property(getHashCode, setHashCode)
	smiles = property(getSMILES, setSMILES)

Detailed Description

FragmentLibraryEntry.

Constructor & Destructor Documentation

__init__()

None CDPL.ConfGen.FragmentLibraryEntry.__init__

(

FragmentLibraryEntry

entry

)

Initializes a copy of the FragmentLibraryEntry instance entry.

Parameters

entry

The FragmentLibraryEntry instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ConfGen.FragmentLibraryEntry.getObjectID

(

)

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

Different Python FragmentLibraryEntry 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 FragmentLibraryEntry 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()

FragmentLibraryEntry CDPL.ConfGen.FragmentLibraryEntry.assign

(

FragmentLibraryEntry

entry

)

Replaces the current state of self with a copy of the state of the FragmentLibraryEntry instance entry.

Parameters

entry

The FragmentLibraryEntry instance to copy.

Returns

self

setHashCode()

None CDPL.ConfGen.FragmentLibraryEntry.setHashCode

(

int

hash_code

)

Parameters

hash_code

getHashCode()

int CDPL.ConfGen.FragmentLibraryEntry.getHashCode

(

)

Returns

setSMILES()

None CDPL.ConfGen.FragmentLibraryEntry.setSMILES

(

str

smiles

)

Parameters

smiles

getSMILES()

str CDPL.ConfGen.FragmentLibraryEntry.getSMILES

(

)

Returns

getNumAtoms()

int CDPL.ConfGen.FragmentLibraryEntry.getNumAtoms

(

)

Returns

getNumConformers()

int CDPL.ConfGen.FragmentLibraryEntry.getNumConformers

(

)

Returns

addConformer()

None CDPL.ConfGen.FragmentLibraryEntry.addConformer

(

ConformerData

conf_data

)

Parameters

conf_data

getConformer()

ConformerData CDPL.ConfGen.FragmentLibraryEntry.getConformer

(

int

idx

)

Parameters

idx

Returns

__getitem__()

ConformerData CDPL.ConfGen.FragmentLibraryEntry.__getitem__

(

int

idx

)

Parameters

idx

Returns