CDPL.ConfGen.FragmentLibrary Class Reference

A library of pre-generated conformations for rigid molecular fragments, indexed by canonical-fragment hash code. More...

Inheritance diagram for CDPL.ConfGen.FragmentLibrary:

Public Member Functions
None	__init__ ()
	Constructs an empty FragmentLibrary instance.
None	__init__ (FragmentLibrary lib)
	Constructs a copy of the FragmentLibrary instance lib. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	addEntries (FragmentLibrary lib)
	Adds all entries from lib to this library. More...
bool	addEntry (FragmentLibraryEntry entry)
	Adds the given entry to the library. More...
bool	removeEntry (int hash_code)
	Removes the entry with the specified hash code. More...
FragmentLibraryEntry	getEntry (int hash_code)
	Returns the entry with the specified hash code. More...
bool	containsEntry (int hash_code)
	Tells whether the library contains an entry with the specified hash code. More...
None	clear ()
	Removes all entries from the library.
int	getNumEntries ()
	Returns the number of entries stored in the library. More...
list	getEntries ()
None	load (Base.IStream is)
	Loads the contents of the library from the input stream is. More...
None	loadDefaults ()
	Loads the default fragment library bundled with CDPKit.
None	save (Base.OStream os)
	Writes the contents of the library to the output stream os. More...
FragmentLibrary	assign (FragmentLibrary lib)
	Replaces the contents of this library with a copy of the contents of lib. More...

Static Public Member Functions
None	set (FragmentLibrary lib)
	Sets the process-wide default fragment library used by ConfGen routines. More...
FragmentLibrary	get ()
	Returns the process-wide default fragment library. More...

Properties
	objectID = property(getObjectID)
	numEntries = property(getNumEntries)
	entries = property(getEntries)

Detailed Description

A library of pre-generated conformations for rigid molecular fragments, indexed by canonical-fragment hash code.

Entries are FragmentLibraryEntry instances keyed by the hash code of the associated ConfGen.CanonicalFragment. The library is iterable, supports lookup/insertion/removal, can be serialized to and from a stream, and provides a process-wide default instance via the static set() / get() accessors. A built-in mutex is exposed via getMutex() to allow callers to coordinate concurrent access.

Constructor & Destructor Documentation

__init__()

None CDPL.ConfGen.FragmentLibrary.__init__

(

FragmentLibrary

lib

)

Constructs a copy of the FragmentLibrary instance lib.

Parameters

lib	The FragmentLibrary to copy.

Member Function Documentation

getObjectID()

int CDPL.ConfGen.FragmentLibrary.getObjectID

(

)

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

Different Python FragmentLibrary 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 FragmentLibrary 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.

addEntries()

None CDPL.ConfGen.FragmentLibrary.addEntries

(

FragmentLibrary

lib

)

Adds all entries from lib to this library.

Parameters

lib	The source FragmentLibrary.

addEntry()

bool CDPL.ConfGen.FragmentLibrary.addEntry

(

FragmentLibraryEntry

entry

)

Adds the given entry to the library.

Parameters

entry

The entry to add.

Returns

True if the entry was added, and False if an entry with the same hash code was already present.

removeEntry()

bool CDPL.ConfGen.FragmentLibrary.removeEntry

(

int

hash_code

)

Removes the entry with the specified hash code.

Parameters

hash_code

The hash code of the entry to remove.

Returns

True if the entry was removed, and False if no matching entry existed.

getEntry()

FragmentLibraryEntry CDPL.ConfGen.FragmentLibrary.getEntry

(

int

hash_code

)

Returns the entry with the specified hash code.

Parameters

hash_code

The hash code of the queried entry.

Returns

A reference to the matching entry's smart reference, or to an empty smart reference if no entry with hash_code exists.

containsEntry()

bool CDPL.ConfGen.FragmentLibrary.containsEntry

(

int

hash_code

)

Tells whether the library contains an entry with the specified hash code.

Parameters

hash_code

The hash code of the queried entry.

Returns

True if the entry exists, and False otherwise.

getNumEntries()

int CDPL.ConfGen.FragmentLibrary.getNumEntries

(

)

Returns the number of entries stored in the library.

Returns

The number of entries.

getEntries()

list CDPL.ConfGen.FragmentLibrary.getEntries

(

)

Returns

load()

None CDPL.ConfGen.FragmentLibrary.load

(

Base.IStream

is

)

Loads the contents of the library from the input stream is.

Parameters

is	The input stream to read from.

save()

None CDPL.ConfGen.FragmentLibrary.save

(

Base.OStream

os

)

Writes the contents of the library to the output stream os.

Parameters

os	The output stream to write to.

assign()

FragmentLibrary CDPL.ConfGen.FragmentLibrary.assign

(

FragmentLibrary

lib

)

Replaces the contents of this library with a copy of the contents of lib.

Parameters

lib	The source FragmentLibrary.

Returns

self

set()

None CDPL.ConfGen.FragmentLibrary.set ( FragmentLibrary  lib )

static

Sets the process-wide default fragment library used by ConfGen routines.

Parameters

lib	The new default fragment library.

get()

FragmentLibrary CDPL.ConfGen.FragmentLibrary.get ( )

static

Returns the process-wide default fragment library.

Returns

The current default fragment library.