CDPL.ConfGen.FragmentLibraryEntry Class Reference

Data structure representing a single entry of a conformer generation fragment library. 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)
	Sets the hash code identifying the entry within the FragmentLibrary. More...
int	getHashCode ()
	Returns the hash code identifying the entry within the FragmentLibrary. More...
None	setSMILES (str smiles)
	Sets the canonical SMILES string describing the stored fragment. More...
str	getSMILES ()
	Returns the canonical SMILES string describing the stored fragment. More...
int	getNumAtoms ()
	Returns the number of atoms of the stored fragment. More...
int	getNumConformers ()
	Returns the number of stored conformers. More...
None	clearConformers ()
	Removes all stored conformers from the entry.
None	addConformer (ConformerData conf_data)
	Appends the given conformer to the entry. More...
ConformerData	getConformer (int idx)
	Returns a reference to the stored conformer at index idx. More...
ConformerData	__getitem__ (int idx)

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

Detailed Description

Data structure representing a single entry of a conformer generation fragment library.

Each entry is identified by the hash code of the associated ConfGen.CanonicalFragment and stores the canonical SMILES string plus a list of ConformerData instances (one per stored conformer).

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

)

Sets the hash code identifying the entry within the FragmentLibrary.

Parameters

hash_code

The new hash code.

getHashCode()

int CDPL.ConfGen.FragmentLibraryEntry.getHashCode

(

)

Returns the hash code identifying the entry within the FragmentLibrary.

Returns

The hash code.

setSMILES()

None CDPL.ConfGen.FragmentLibraryEntry.setSMILES

(

str

smiles

)

Sets the canonical SMILES string describing the stored fragment.

Parameters

smiles

The new SMILES string.

getSMILES()

str CDPL.ConfGen.FragmentLibraryEntry.getSMILES

(

)

Returns the canonical SMILES string describing the stored fragment.

Returns

A reference to the SMILES string.

getNumAtoms()

int CDPL.ConfGen.FragmentLibraryEntry.getNumAtoms

(

)

Returns the number of atoms of the stored fragment.

Returns

The number of atoms (zero if no conformer has been added yet).

getNumConformers()

int CDPL.ConfGen.FragmentLibraryEntry.getNumConformers

(

)

Returns the number of stored conformers.

Returns

The number of stored conformers.

addConformer()

None CDPL.ConfGen.FragmentLibraryEntry.addConformer

(

ConformerData

conf_data

)

Appends the given conformer to the entry.

Parameters

conf_data

A smart reference to the conformer data to add.

getConformer()

ConformerData CDPL.ConfGen.FragmentLibraryEntry.getConformer

(

int

idx

)

Returns a reference to the stored conformer at index idx.

Parameters

idx	The zero-based conformer index.

Returns

A reference to the conformer.

Exceptions

Base.IndexError

if the number of stored conformers is zero or idx is not in the range [0, getNumConformers() - 1].

__getitem__()

ConformerData CDPL.ConfGen.FragmentLibraryEntry.__getitem__

(

int

idx

)

Parameters

idx

Returns