mordred.RotatableBond module¶

class mordred.RotatableBond.RotatableBondsBase[source]¶

Bases: mordred._base.descriptor.Descriptor

explicit_hydrogens = False¶

parameters()[source]¶

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

fail(exception)¶

raise known exception and return missing value

kekulize = False¶

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

rtype = None¶

class mordred.RotatableBond.RotatableBondsCount[source]¶

Bases: mordred.RotatableBond.RotatableBondsBase

ratatable bonds count descriptor(rdkit wrapper).

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 = False¶

mol¶

get molecule

parameters()¶

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.RotatableBond.RotatableBondsRatio[source]¶

Bases: mordred.RotatableBond.RotatableBondsBase

rotatable bonds ratio descriptor.

\[{\rm RotRatio} = \frac{N_{\rm rotatable bonds}}{N_{\rm bonds}}\]

Returns:	NaN when \(N_{\rm bonds} = 0\)

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 = False¶

mol¶

get molecule

parameters()¶

require_3D = False¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception