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

parameters()[source]¶

rtype¶

alias of int

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = False¶

fail(exception)¶

raise known exception and return missing value

kekulize = True¶

mol¶

get molecule

require_3D = False¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

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

parameters()[source]¶

rtype¶

alias of float

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = False¶

fail(exception)¶

raise known exception and return missing value

kekulize = True¶

mol¶

get molecule

require_3D = False¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception