mordred.CarbonTypes module

class mordred.CarbonTypes.CarbonTypes(nCarbon=1, SP=3)

Bases: mordred.CarbonTypes.CarbonTypesBase

carbon types descriptor.

Parameters:

• nCarbon (int) – count n-carbon bonded carbon
• SP (int) – count \({\rm SP}n\) carbon

rtype

alias of int

explicit_hydrogens = False

from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict Returns:descriptor Return type:Descriptor

get_parameter_dict()

kekulize = True

parameter_names = (‘nCarbon’, ‘SP’)

require_3D = False

require_connected = False

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict

class mordred.CarbonTypes.HybridizationRatio

Bases: mordred.CarbonTypes.CarbonTypesBase

hybridization ratio descriptor.

\[{\rm HybRatio} = \frac{N_{\rm SP3}}{N_{\rm SP2} + N_{\rm SP3}}\]

Returns:NaN when \(N_{\rm SP2} + N_{\rm SP3} = 0\).

rtype

alias of float

explicit_hydrogens = False

from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict Returns:descriptor Return type:Descriptor

get_parameter_dict()

kekulize = True

parameter_names = ()

require_3D = False

require_connected = False

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict