mordred.FragmentComplexity module

class mordred.FragmentComplexity.FragmentComplexity

Bases: mordred._base.descriptor.Descriptor

fragment complexity descriptor.

\[{\rm fragCpx} = \left| B^2 - A^2 + A \right| + \frac{H}{100}\]

where \(A\) is number of atoms, \(B\) is number of bonds, \(H\) is number of hetero atoms

References

• doi:10.1021/ci050521b

description()

explicit_hydrogens = False

rtype

alias of float

from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict Returns:descriptor Return type:Descriptor

get_parameter_dict()

kekulize = False

parameter_names = ()

require_3D = False

require_connected = False

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict