CDPL.Descr.PathFingerprintGenerator.DefAtomDescriptorFunctor Class Reference

The default functor for the generation of atom descriptors. More...

Inheritance diagram for CDPL.Descr.PathFingerprintGenerator.DefAtomDescriptorFunctor:

Public Member Functions
None	__init__ (int flags=142)
	Constructs the atom descriptor functor object for the specified set of atomic properties. More...
int	__call__ (Chem.Atom atom)
	Generates a descriptor for the argument atom. More...

Detailed Description

The default functor for the generation of atom descriptors.

Constructor & Destructor Documentation

__init__()

None CDPL.Descr.PathFingerprintGenerator.DefAtomDescriptorFunctor.__init__

(

int

flags = 142

)

Constructs the atom descriptor 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.AROMATICITY
• and Chem.AtomPropertyFlag.FORMAL_CHARGE

Parameters

flags

Specifies the set of considered atomic properties.

Member Function Documentation

__call__()

int CDPL.Descr.PathFingerprintGenerator.DefAtomDescriptorFunctor.__call__

(

Chem.Atom

atom

)

Generates a descriptor for the argument atom.

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

Parameters

atom	The atom for which to generate the descriptor.

Returns

The generated atom descriptor.