mordred.CarbonTypes module

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

Bases: mordred.CarbonTypes.CarbonTypesBase

carbon types descriptor.

Parameters

  • nCarbon (int) – count n-carbon bonded carbon

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

since = StrictVersion ('1.0')
description()[source]
rtype

alias of builtins.int

config
explicit_hydrogens = False
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 = 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[source]

Bases: mordred.CarbonTypes.CarbonTypesBase

hybridization ratio descriptor.

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

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

description()[source]
since = StrictVersion ('1.0')
rtype

alias of builtins.float

config
explicit_hydrogens = False
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 = True
parameter_names = ()
require_3D = False
require_connected = False
to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict

class mordred.CarbonTypes.FractionCSP3[source]

Bases: mordred._base.descriptor.Descriptor

the fraction of C atoms that are SP3 hybridized.

since = StrictVersion ('1.1')
description()[source]
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 = ()
require_3D = False
require_connected = False
to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict