mordred.MoeType module¶

class mordred.MoeType.LabuteASA[source]¶

Bases: mordred._base.descriptor.Descriptor

Labute’s Approximate Surface Area descriptor(rdkit wrapper).

explicit_hydrogens = False¶

parameters()[source]¶

rtype¶

alias of float

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

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.MoeType.PEOE_VSA(k=1)[source]¶

Bases: mordred.MoeType.MoeTypeBase

MOE type descriptors using gasteiger charge and surface area contribution(rdkit wrapper).

Parameters:	k (int) – (\(1 <= k <= k_{\rm max}\))

k_max = 14¶

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = False¶

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.MoeType.SMR_VSA(k=1)[source]¶

Bases: mordred.MoeType.MoeTypeBase

MOE type descriptors using Wildman-Crippen MR and surface area contribution(rdkit wrapper).

Parameters:	k (int) – (\(1 <= k <= k_{\rm max}\))

k_max = 10¶

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = False¶

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.MoeType.SlogP_VSA(k=1)[source]¶

Bases: mordred.MoeType.MoeTypeBase

MOE type descriptors using Wildman-Crippen LogP and surface area contribution(rdkit wrapper).

Parameters:	k (int) – (\(1 <= k <= k_{\rm max}\))

k_max = 12¶

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = False¶

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.MoeType.EState_VSA(k=1)[source]¶

Bases: mordred.MoeType.MoeTypeBase

MOE type descriptors using EState indices and surface area contribution(rdkit wrapper).

Parameters:	k (int) – (\(1 <= k <= k_{\rm max}\))

k_max = 11¶

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = False¶

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.MoeType.VSA_EState(k=1)[source]¶

Bases: mordred.MoeType.MoeTypeBase

MOE type descriptors using EState indices and surface area contribution(rdkit wrapper).

Parameters:	k (int) – (\(1 <= k <= k_{\rm max}\))

k_max = 10¶

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = False¶

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