CDPL.Chem.CanonicalNumberingCalculator Class Reference

CanonicalNumberingCalculator. More...

Inheritance diagram for CDPL.Chem.CanonicalNumberingCalculator:

Public Member Functions
None	__init__ ()
	Constructs the CanonicalNumberingCalculator instance.
None	__init__ (MolecularGraph molgraph, Util.STArray numbering)
	Constructs the CanonicalNumberingCalculator instance and performs a canonical numbering of the atoms in the molecular graph molgraph. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	setAtomPropertyFlags (int flags)
	Allows to specify the set of atomic properties that has to be considered by the canonical numering algorithm. More...
int	getAtomPropertyFlags ()
	Returns the set of atomic properties that gets considered by the canonical numbering algorithm. More...
None	setBondPropertyFlags (int flags)
	Allows to specify the set of bond properties that has to be considered by the canonical numering algorithm. More...
int	getBondPropertyFlags ()
	Returns the set of bond properties that gets considered by the canonical numbering algorithm. More...
None	setHydrogenCountFunction (SizeTypeAtomMolecularGraphFunctor func)
SizeTypeAtomMolecularGraphFunctor	getHydrogenCountFunction ()
None	calculate (MolecularGraph molgraph, Util.STArray numbering)
	Performs a canonical numbering of the atoms in the molecular graph molgraph. More...

Static Public Attributes
int	DEF_ATOM_PROPERTY_FLAGS = 414
	Specifies the default set of atomic properties considered by the canonical numbering algorithm.
int	DEF_BOND_PROPERTY_FLAGS = 26
	Specifies the default set of bond properties considered by the canonical numbering algorithm.

Properties
	objectID = property(getObjectID)
	atomPropertyFlags = property(getAtomPropertyFlags, setAtomPropertyFlags)
	bondPropertyFlags = property(getBondPropertyFlags, setBondPropertyFlags)
	hydrogenCountFunc = property(getHydrogenCountFunction, setHydrogenCountFunction)

Detailed Description

CanonicalNumberingCalculator.

See also

[MCKAY]

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.CanonicalNumberingCalculator.__init__	(	MolecularGraph	molgraph,
		Util.STArray	numbering
	)

Constructs the CanonicalNumberingCalculator instance and performs a canonical numbering of the atoms in the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to perform the canonical numbering.
numbering	An array that contains the calculated canonical atom labels. The labels are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the canonical number of an atom is accessible via its index).

Member Function Documentation

getObjectID()

int CDPL.Chem.CanonicalNumberingCalculator.getObjectID

(

)

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

Different Python CanonicalNumberingCalculator 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 CanonicalNumberingCalculator 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.

setAtomPropertyFlags()

None CDPL.Chem.CanonicalNumberingCalculator.setAtomPropertyFlags

(

int

flags

)

Allows to specify the set of atomic properties that has to be considered by the canonical numering algorithm.

The flags argument is an OR combination of the constants defined in namespace Chem.AtomPropertyFlag. Supported property flags are:

• Chem.AtomPropertyFlag.TYPE
• Chem.AtomPropertyFlag.ISOTOPE
• Chem.AtomPropertyFlag.FORMAL_CHARGE
• Chem.AtomPropertyFlag.AROMATICITY
• Chem.AtomPropertyFlag.CONFIGURATION
• and Chem.AtomPropertyFlag.H_COUNT

Parameters

flags

The set of atomic properties to consider.

Note

The default set of atomic properties is specified by CanonicalNumberingCalculator.DEF_ATOM_PROPERTY_FLAGS.

getAtomPropertyFlags()

int CDPL.Chem.CanonicalNumberingCalculator.getAtomPropertyFlags

(

)

Returns the set of atomic properties that gets considered by the canonical numbering algorithm.

Returns

The set of considered atomic properties.

See also

setAtomPropertyFlags()

setBondPropertyFlags()

None CDPL.Chem.CanonicalNumberingCalculator.setBondPropertyFlags

(

int

flags

)

Allows to specify the set of bond properties that has to be considered by the canonical numering algorithm.

The flags argument is an OR combination of the constants defined in namespace Chem.BondPropertyFlag. Supported property flags are:

• Chem.BondPropertyFlag.ORDER
• Chem.BondPropertyFlag.CONFIGURATION
• and Chem.BondPropertyFlag.AROMATICITY

Parameters

flags

The set of bond properties to consider.

Note

The default set of bond properties is specified by CanonicalNumberingCalculator.DEF_BOND_PROPERTY_FLAGS.

getBondPropertyFlags()

int CDPL.Chem.CanonicalNumberingCalculator.getBondPropertyFlags

(

)

Returns the set of bond properties that gets considered by the canonical numbering algorithm.

Returns

The set of considered bond properties.

See also

setBondPropertyFlags()

setHydrogenCountFunction()

None CDPL.Chem.CanonicalNumberingCalculator.setHydrogenCountFunction

(

SizeTypeAtomMolecularGraphFunctor

func

)

Parameters

func

getHydrogenCountFunction()

SizeTypeAtomMolecularGraphFunctor CDPL.Chem.CanonicalNumberingCalculator.getHydrogenCountFunction

(

)

Returns

calculate()

None CDPL.Chem.CanonicalNumberingCalculator.calculate	(	MolecularGraph	molgraph,
		Util.STArray	numbering
	)

Performs a canonical numbering of the atoms in the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to perform the canonical numbering.
numbering	An array that contains the calculated canonical atom labels. The labels are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the canonical number of an atom is accessible via its index).