mordred.FragmentComplexity module

class mordred.FragmentComplexity.FragmentComplexity[source]

Bases: 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
since = <Version('1.0.0')>
description()[source]
explicit_hydrogens = False
rtype

alias of float

property config
classmethod from_json(obj)

Create Descriptor instance from json dict.

Parameters:

obj (dict) – descriptor dict

Returns:

descriptor

Return type:

Descriptor

get_3D_mol()
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