mordred.Constitutional module¶

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

Bases: mordred._base.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

explicit_hydrogens = True¶

gasteiger_charges = False¶

kekulize = False¶

require_connected = False¶

rtype¶

alias of float

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

explicit_hydrogens = True¶

gasteiger_charges = False¶

kekulize = False¶

require_connected = False¶

rtype¶

alias of float