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

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

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

Parameters:
Returns:

NaN when any properties are NaN
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

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
  • \(\Delta_k = 0\)
  • some properties are NaN
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

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
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

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
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

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
  • some properties are NaN
  • denominator = 0
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

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
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