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