mordred.Constitutional module

class mordred.Constitutional.ConstitutionalSum(prop='v')[source]

Bases: mordred._base.descriptor.Descriptor

sum of constitutional descriptor.

\[S_p = \sum^A_{i=1} \frac{p_i}{p_{\rm C}}\]

where \(p_i\) is atomic property of i-th atom, \(p_{\rm C}\) is atomic property of carbon

Parameters:prop (str or function) – atomic properties
parameters()[source]
rtype

alias of float

as_argument

argument representation of descriptor

coord

get 3D coordinate

explicit_hydrogens = True
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

class mordred.Constitutional.ConstitutionalMean(prop='v')[source]

Bases: mordred.Constitutional.ConstitutionalSum

mean of constitutional descriptor.

\[M_p = \frac{S_p}{A}\]
Parameters:prop (str or function) – atomic properties
Return type:float
as_argument

argument representation of descriptor

coord

get 3D coordinate

explicit_hydrogens = True
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

rtype

alias of float