mordred.CPSA module¶

charged partial surface area descriptor.

References

• [SJ90]

class mordred.CPSA.PNSA(version=1)[source]¶

Bases: mordred.CPSA.VersionCPSABase

partial negative surface area descriptor.

\[{\rm PNSA}_1 = \sum_{a-} {\rm SA}_a^-\]

where \(\sum_{a-}\) means sum over negative charged atoms, \({\rm SA}_a^-\) is atomic partial surface area.

Parameters:	version (int) – one of versions

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 = True¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

rtype¶

alias of float

versions = [1, 2, 3, 4, 5]¶

class mordred.CPSA.PPSA(version=1)[source]¶

Bases: mordred.CPSA.PNSA

partial positive surface area descriptor.

Parameters:	version (int) – one of versions

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 = True¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

rtype¶

alias of float

versions = [1, 2, 3, 4, 5]¶

class mordred.CPSA.DPSA(version=1)[source]¶

Bases: mordred.CPSA.VersionCPSABase

difference in charged partial surface area descriptor.

Parameters:	version (int) – one of versions

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 = True¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

rtype¶

alias of float

versions = [1, 2, 3, 4, 5]¶

class mordred.CPSA.FNSA(version=1)[source]¶

Bases: mordred.CPSA.VersionCPSABase

fractional charged partial negative surface area descriptor.

Parameters:	version (int) – one of versions

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 = True¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

rtype¶

alias of float

versions = [1, 2, 3, 4, 5]¶

class mordred.CPSA.FPSA(version=1)[source]¶

Bases: mordred.CPSA.FNSA

fractional charged partial positive surface area descriptor.

Parameters:	version (int) – one of versions

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 = True¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

rtype¶

alias of float

versions = [1, 2, 3, 4, 5]¶

class mordred.CPSA.WNSA(version=1)[source]¶

Bases: mordred.CPSA.WxSAMixin, mordred.CPSA.FNSA

surface weighted charged partial negative surface area descriptor.

Parameters:	version (int) – one of versions

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 = True¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

rtype¶

alias of float

versions = [1, 2, 3, 4, 5]¶

class mordred.CPSA.WPSA(version=1)[source]¶

Bases: mordred.CPSA.WxSAMixin, mordred.CPSA.FPSA

surface weighted charged partial positive surface area descriptor.

Parameters:	version (int) – one of versions

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 = True¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

rtype¶

alias of float

versions = [1, 2, 3, 4, 5]¶

class mordred.CPSA.RNCG[source]¶

Bases: mordred.CPSA.CPSABase

relative negative charge descriptor.

require_3D = False¶

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_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.CPSA.RPCG[source]¶

Bases: mordred.CPSA.RNCG

relative positive charge descriptor.

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.CPSA.RNCS[source]¶

Bases: mordred.CPSA.CPSABase

relative negative charge surface area descriptor.

rtype¶

alias of float

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 = True¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

class mordred.CPSA.RPCS[source]¶

Bases: mordred.CPSA.RNCS

relative positive charge surface area descriptor.

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 = True¶

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.CPSA.TASA[source]¶

Bases: mordred.CPSA.CPSABase

total hydrophobic surface area descriptor.

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 = True¶

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.CPSA.TPSA[source]¶

Bases: mordred.CPSA.TASA

total polar surface area descriptor.

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 = True¶

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.CPSA.RASA[source]¶

Bases: mordred.CPSA.CPSABase

relative hydrophobic surface area descriptor.

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 = True¶

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.CPSA.RPSA[source]¶

Bases: mordred.CPSA.RASA

relative polar surface area descriptor.

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 = True¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

rtype¶

alias of float