mordred.Constitutional module

class mordred.Constitutional.ConstitutionalSum(prop='v')

Bases: mordred._base.descriptor.Descriptor

sum of constitutional descriptor.

\[S_p = \sum^A_{i=1} \frac{p_i}{p_{\rm C}}\]

where \(p_i\) is atomic property of i-th atom, \(p_{\rm C}\) is atomic property of carbon

Parameters

prop (str or function) – atomic properties

since = StrictVersion ('1.0')

description()

rtype

alias of builtins.float

config

explicit_hydrogens = True

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 = ('prop',)

require_3D = False

require_connected = False

to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict

class mordred.Constitutional.ConstitutionalMean(prop='v')

Bases: mordred.Constitutional.ConstitutionalSum

mean of constitutional descriptor.

\[M_p = \frac{S_p}{A}\]

Parameters

prop (str or function) – atomic properties

Return type

float

since = StrictVersion ('1.0')

description()

config

explicit_hydrogens = True

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 = ('prop',)

require_3D = False

require_connected = False

rtype

alias of builtins.float

to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict