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

doi:10.1021/ci050521b

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