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

kekulize = True

require_3D = False

require_connected = False

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

kekulize = True

require_3D = False

require_connected = False