mordred.Constitutional module¶

class mordred.Constitutional.ConstitutionalSum(prop='v')[source]¶

Bases: 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 = <Version('1.0.0')>¶

description()[source]¶

rtype¶: alias of float

property 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')[source]¶

Bases: ConstitutionalSum

mean of constitutional descriptor.

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

Parameters:: prop (str or function) – atomic properties
Return type:: float

since = <Version('1.0.0')>¶

description()[source]¶

property 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 float

to_json()¶

Convert to json serializable dictionary.

Returns:: dictionary of descriptor
Return type:: dict