mordred.Constitutional module

class mordred.Constitutional.ConstitutionalSum(prop='v')

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

rtype

alias of float

explicit_hydrogens = True

kekulize = False

require_3D = False

require_connected = False

class mordred.Constitutional.ConstitutionalMean(prop='v')

Bases: mordred.Constitutional.ConstitutionalSum

mean of constitutional descriptor.

\[M_p = \frac{S_p}{A}\]

Parameters:prop (str or function) – atomic properties Return type:float

explicit_hydrogens = True

kekulize = False

require_3D = False

require_connected = False

rtype

alias of float