CDPL.Descr.CircularFingerprintGenerator.DefAtomIdentifierFunctor Class Reference

The functor for the generation of ECFP atom identifiers. More...

Inheritance diagram for CDPL.Descr.CircularFingerprintGenerator.DefAtomIdentifierFunctor:

Public Member Functions
None	__init__ (int flags=3166)
	Constructs the atom identifier functor object for the specified set of atomic properties. More...
int	__call__ (Chem.Atom atom, Chem.MolecularGraph molgraph)
	Generates an identifier for the argument atom. More...

Detailed Description

The functor for the generation of ECFP atom identifiers.

Constructor & Destructor Documentation

__init__()

None CDPL.Descr.CircularFingerprintGenerator.DefAtomIdentifierFunctor.__init__

(

int

flags = 3166

)

Constructs the atom identifier functor object for the specified set of atomic properties.

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.VALENCE
• Chem.AtomPropertyFlag.HEAVY_BOND_COUNT
• Chem.AtomPropertyFlag.VALENCE
• Chem.AtomPropertyFlag.TOPOLOGY
• Chem.AtomPropertyFlag.FORMAL_CHARGE
• Chem.AtomPropertyFlag.AROMATICITY

Parameters

flags

Specifies the set of considered atomic properties.

Member Function Documentation

__call__()

int CDPL.Descr.CircularFingerprintGenerator.DefAtomIdentifierFunctor.__call__	(	Chem.Atom	atom,
		Chem.MolecularGraph	molgraph
	)

Generates an identifier for the argument atom.

The generated identifier depends on the set of considered atomic properties that has been specified in the constructor.

Parameters

atom	The atom for which to generate the identifier.
molgraph	The parent molecular graph of the atom.

Returns

The generated atom identifier. \