CDPL.ConfGen.DGConstraintGenerator Class Reference

Inheritance diagram for CDPL.ConfGen.DGConstraintGenerator:

Classes
class	StereoCenterData

Public Member Functions
None	__init__ ()
	Initializes the DGConstraintGenerator instance.
None	__init__ (DGConstraintGenerator gen)
	Initializes a copy of the DGConstraintGenerator instance gen. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
DGConstraintGenerator	assign (DGConstraintGenerator gen)
	Replaces the current state of self with a copy of the state of the DGConstraintGenerator instance gen. More...
Util.BitSet	getExcludedHydrogenMask ()
None	setup (Chem.MolecularGraph molgraph)
None	setup (Chem.MolecularGraph molgraph, ForceField.MMFF94InteractionData ia_data)
int	getNumAtomStereoCenters ()
StereoCenterData	getAtomStereoCenterData (int idx)
StereoCenterData	getBondStereoCenterData (int idx)
int	getNumBondStereoCenters ()
None	addBondLengthConstraints (Util.DG3DCoordinatesGenerator coords_gen)
None	addBondAngleConstraints (Util.DG3DCoordinatesGenerator coords_gen)
None	add14DistanceConstraints (Util.DG3DCoordinatesGenerator coords_gen)
None	addDefaultDistanceConstraints (Util.DG3DCoordinatesGenerator coords_gen)
None	addAtomPlanarityConstraints (Util.DG3DCoordinatesGenerator coords_gen)
None	addBondPlanarityConstraints (Util.DG3DCoordinatesGenerator coords_gen)
None	addAtomConfigurationConstraints (Util.DG3DCoordinatesGenerator coords_gen)
None	addBondConfigurationConstraints (Util.DG3DCoordinatesGenerator coords_gen)
DGConstraintGeneratorSettings	getSettings ()

Properties
	objectID = property(getObjectID)
	settings = property(getSettings)
	numAtomStereoCenters = property(getNumAtomStereoCenters)
	numBondStereoCenters = property(getNumBondStereoCenters)
	exclHydrogenMask = property(getExcludedHydrogenMask)

Constructor & Destructor Documentation

__init__()

None CDPL.ConfGen.DGConstraintGenerator.__init__

(

DGConstraintGenerator

gen

)

Initializes a copy of the DGConstraintGenerator instance gen.

Parameters

gen	The DGConstraintGenerator instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ConfGen.DGConstraintGenerator.getObjectID

(

)

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

Different Python DGConstraintGenerator 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 DGConstraintGenerator 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()

DGConstraintGenerator CDPL.ConfGen.DGConstraintGenerator.assign

(

DGConstraintGenerator

gen

)

Replaces the current state of self with a copy of the state of the DGConstraintGenerator instance gen.

Parameters

gen	The DGConstraintGenerator instance to copy.

Returns

self

getExcludedHydrogenMask()

Util.BitSet CDPL.ConfGen.DGConstraintGenerator.getExcludedHydrogenMask

(

)

Returns

setup() [1/2]

None CDPL.ConfGen.DGConstraintGenerator.setup

(

Chem.MolecularGraph

molgraph

)

Parameters

molgraph

setup() [2/2]

None CDPL.ConfGen.DGConstraintGenerator.setup	(	Chem.MolecularGraph	molgraph,
		ForceField.MMFF94InteractionData	ia_data
	)

Parameters

molgraph
ia_data

getNumAtomStereoCenters()

int CDPL.ConfGen.DGConstraintGenerator.getNumAtomStereoCenters

(

)

Returns

getAtomStereoCenterData()

StereoCenterData CDPL.ConfGen.DGConstraintGenerator.getAtomStereoCenterData

(

int

idx

)

Parameters

idx

Returns

getBondStereoCenterData()

StereoCenterData CDPL.ConfGen.DGConstraintGenerator.getBondStereoCenterData

(

int

idx

)

Parameters

idx

Returns

getNumBondStereoCenters()

int CDPL.ConfGen.DGConstraintGenerator.getNumBondStereoCenters

(

)

Returns

addBondLengthConstraints()

None CDPL.ConfGen.DGConstraintGenerator.addBondLengthConstraints

(

Util.DG3DCoordinatesGenerator

coords_gen

)

Parameters

coords_gen

addBondAngleConstraints()

None CDPL.ConfGen.DGConstraintGenerator.addBondAngleConstraints

(

Util.DG3DCoordinatesGenerator

coords_gen

)

Parameters

coords_gen

add14DistanceConstraints()

None CDPL.ConfGen.DGConstraintGenerator.add14DistanceConstraints

(

Util.DG3DCoordinatesGenerator

coords_gen

)

Parameters

coords_gen

addDefaultDistanceConstraints()

None CDPL.ConfGen.DGConstraintGenerator.addDefaultDistanceConstraints

(

Util.DG3DCoordinatesGenerator

coords_gen

)

Parameters

coords_gen

addAtomPlanarityConstraints()

None CDPL.ConfGen.DGConstraintGenerator.addAtomPlanarityConstraints

(

Util.DG3DCoordinatesGenerator

coords_gen

)

Parameters

coords_gen

addBondPlanarityConstraints()

None CDPL.ConfGen.DGConstraintGenerator.addBondPlanarityConstraints

(

Util.DG3DCoordinatesGenerator

coords_gen

)

Parameters

coords_gen

addAtomConfigurationConstraints()

None CDPL.ConfGen.DGConstraintGenerator.addAtomConfigurationConstraints

(

Util.DG3DCoordinatesGenerator

coords_gen

)

Parameters

coords_gen

addBondConfigurationConstraints()

None CDPL.ConfGen.DGConstraintGenerator.addBondConfigurationConstraints

(

Util.DG3DCoordinatesGenerator

coords_gen

)

Parameters

coords_gen

getSettings()

DGConstraintGeneratorSettings CDPL.ConfGen.DGConstraintGenerator.getSettings

(

)

Returns