CDPL.ForceField.MMFF94AtomTyper Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94AtomTyper:

Public Member Functions
None	__init__ ()
	Initializes the MMFF94AtomTyper instance.
None	__init__ (MMFF94AtomTyper typer)
	Initializes a copy of the MMFF94AtomTyper instance typer. More...
None	__init__ (Chem.MolecularGraph molgraph, Util.SArray sym_types, Util.UIArray num_types, bool strict)
	Initializes the MMFF94AtomTyper instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	setSymbolicAtomTypePatternTable (MMFF94SymbolicAtomTypePatternTable table)
None	setAromaticAtomTypeDefinitionTable (MMFF94AromaticAtomTypeDefinitionTable table)
None	setHeavyToHydrogenAtomTypeMap (MMFF94HeavyToHydrogenAtomTypeMap map)
None	setSymbolicToNumericAtomTypeMap (MMFF94SymbolicToNumericAtomTypeMap map)
None	setAtomTypePropertyTable (MMFF94AtomTypePropertyTable table)
None	setAromaticRingSetFunction (MMFF94RingSetFunction func)
MMFF94AtomTyper	assign (MMFF94AtomTyper typer)
	Replaces the current state of self with a copy of the state of the MMFF94AtomTyper instance typer. More...
None	perceiveTypes (Chem.MolecularGraph molgraph, Util.SArray sym_types, Util.UIArray num_types, bool strict)

Properties
	objectID = property(getObjectID)

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94AtomTyper.__init__

(

MMFF94AtomTyper

typer

)

Initializes a copy of the MMFF94AtomTyper instance typer.

Parameters

typer

The MMFF94AtomTyper instance to copy.

__init__() [2/2]

None CDPL.ForceField.MMFF94AtomTyper.__init__	(	Chem.MolecularGraph	molgraph,
		Util.SArray	sym_types,
		Util.UIArray	num_types,
		bool	strict
	)

Initializes the MMFF94AtomTyper instance.

Parameters

molgraph
sym_types
num_types
strict

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94AtomTyper.getObjectID

(

)

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

Different Python MMFF94AtomTyper 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 MMFF94AtomTyper 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.

setSymbolicAtomTypePatternTable()

None CDPL.ForceField.MMFF94AtomTyper.setSymbolicAtomTypePatternTable

(

MMFF94SymbolicAtomTypePatternTable

table

)

Parameters

table

setAromaticAtomTypeDefinitionTable()

None CDPL.ForceField.MMFF94AtomTyper.setAromaticAtomTypeDefinitionTable

(

MMFF94AromaticAtomTypeDefinitionTable

table

)

Parameters

table

setHeavyToHydrogenAtomTypeMap()

None CDPL.ForceField.MMFF94AtomTyper.setHeavyToHydrogenAtomTypeMap

(

MMFF94HeavyToHydrogenAtomTypeMap

map

)

Parameters

map

setSymbolicToNumericAtomTypeMap()

None CDPL.ForceField.MMFF94AtomTyper.setSymbolicToNumericAtomTypeMap

(

MMFF94SymbolicToNumericAtomTypeMap

map

)

Parameters

map

setAtomTypePropertyTable()

None CDPL.ForceField.MMFF94AtomTyper.setAtomTypePropertyTable

(

MMFF94AtomTypePropertyTable

table

)

Parameters

table

setAromaticRingSetFunction()

None CDPL.ForceField.MMFF94AtomTyper.setAromaticRingSetFunction

(

MMFF94RingSetFunction

func

)

Parameters

func

assign()

MMFF94AtomTyper CDPL.ForceField.MMFF94AtomTyper.assign

(

MMFF94AtomTyper

typer

)

Replaces the current state of self with a copy of the state of the MMFF94AtomTyper instance typer.

Parameters

typer

The MMFF94AtomTyper instance to copy.

Returns

self

perceiveTypes()

None CDPL.ForceField.MMFF94AtomTyper.perceiveTypes	(	Chem.MolecularGraph	molgraph,
		Util.SArray	sym_types,
		Util.UIArray	num_types,
		bool	strict
	)

Parameters

molgraph
sym_types
num_types
strict