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

rtype

alias of float

explicit_hydrogens = True

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 = (‘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

explicit_hydrogens = True

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 = (‘prop’,)

require_3D = False

require_connected = False

rtype

alias of float

to_json()

convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict