mordred.Autocorrelation module¶

class mordred.Autocorrelation.ATS(order=0, prop='m')[source]¶

Bases: mordred._autocorrelation.AutocorrelationBase

Autocorrelation of Topological Structure descriptor.

a.k.a. Moreau-Broto autocorrelation descriptor

\[{\rm ATS}_0 = \sum^{A}_{i=1} {\boldsymbol w}_i^2\]\[{\rm ATS}_k = \frac{1}{2} \left( {\boldsymbol w}^{\rm T} \cdot {}^k{\boldsymbol B} \cdot {\boldsymbol w} \right)\]\[\begin{split}{}^k{\boldsymbol B} = \begin{cases} 1 & (d_{ij} = k) \\ 0 & (d_{ij} \neq k) \end{cases}\end{split}\]

where \({\boldsymbol w}\) is atomic property vector, \(d_{ij}\) is graph distance(smallest number of bonds between atom i and j).

Parameters:	order (int) – order(\(k\)) property (str, function) – atomic properties
Returns:	NaN when any properties are NaN

explicit_hydrogens = True¶

gasteiger_charges¶

kekulize = False¶

require_connected¶

rtype¶

alias of float

class mordred.Autocorrelation.AATS(order=0, prop='m')[source]¶

Bases: mordred._autocorrelation.ATS

averaged ATS descriptor.

\[{\rm AATS}_k = \frac{{\rm ATS}_k}{\Delta_k}\]

where \(\Delta_k\) is number of vertex pairs at order equal to \(k\).

Parameters:	see ATS
Returns:	NaN when \(\Delta_k = 0\) any properties are NaN

explicit_hydrogens = True¶

gasteiger_charges¶

kekulize = False¶

require_connected¶

rtype¶

alias of float

class mordred.Autocorrelation.ATSC(order=0, prop='m')[source]¶

Bases: mordred._autocorrelation.AutocorrelationBase

centered ATS descriptor.

ATS with \({\boldsymbol w}_{\rm c}\) property

\[{\boldsymbol w}_{\rm c} = {\boldsymbol w} - \bar{\boldsymbol w}\]

Parameters:	see ATS
Returns:	NaN when any properties are NaN

explicit_hydrogens = True¶

gasteiger_charges¶

kekulize = False¶

require_connected¶

rtype¶

alias of float

class mordred.Autocorrelation.AATSC(order=0, prop='m')[source]¶

Bases: mordred._autocorrelation.ATSC

averaged ATSC descriptor.

\[{\rm AATSC}_k = \frac{{\rm ATSC}_k}{\Delta_k}\]

where \(\Delta_k\) is number of vertex pairs at order equal to \(k\).

Parameters:	see ATS
Returns:	NaN when \(\Delta_k = 0\) any properties are NaN

explicit_hydrogens = True¶

gasteiger_charges¶

kekulize = False¶

require_connected¶

rtype¶

alias of float

class mordred.Autocorrelation.MATS(order=0, prop='m')[source]¶

Bases: mordred._autocorrelation.AutocorrelationBase

Moran coefficient descriptor.

\[{\rm MATS}_k = \frac{ {\rm AATSC}_k }{ \frac{1}{A} \cdot \sum {\boldsymbol w}_{\rm c}^2 }\]

Parameters:	see ATS
Returns:	NaN when any properties are NaN denominator = 0

explicit_hydrogens = True¶

gasteiger_charges¶

kekulize = False¶

require_connected¶

rtype¶

alias of float

class mordred.Autocorrelation.GATS(order=0, prop='m')[source]¶

Bases: mordred._autocorrelation.MATS

Geary coefficient descriptor.

Parameters:	see ATS
Returns:	NaN when \(\Delta_k = 0\) any properties are NaN denominator = 0

explicit_hydrogens = True¶

gasteiger_charges¶

kekulize = False¶

require_connected¶

rtype¶

alias of float