mordred.CPSA module

charged partial surface area descriptor.

References
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
explicit_hydrogens = True
kekulize = False
require_3D = True
require_connected = False
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
explicit_hydrogens = True
kekulize = False
require_3D = True
require_connected = False
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
explicit_hydrogens = True
kekulize = False
require_3D = True
require_connected = False
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
explicit_hydrogens = True
kekulize = False
require_3D = True
require_connected = False
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
explicit_hydrogens = True
kekulize = False
require_3D = True
require_connected = False
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
explicit_hydrogens = True
kekulize = False
require_3D = True
require_connected = False
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
explicit_hydrogens = True
kekulize = False
require_3D = True
require_connected = False
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
explicit_hydrogens = True
kekulize = False
require_connected = False
rtype

alias of float

class mordred.CPSA.RPCG[source]

Bases: mordred.CPSA.RNCG

relative positive charge descriptor.

explicit_hydrogens = True
kekulize = False
require_3D = False
require_connected = False
rtype

alias of float

class mordred.CPSA.RNCS[source]

Bases: mordred.CPSA.CPSABase

relative negative charge surface area descriptor.

rtype

alias of float

explicit_hydrogens = True
kekulize = False
require_3D = True
require_connected = False
class mordred.CPSA.RPCS[source]

Bases: mordred.CPSA.RNCS

relative positive charge surface area descriptor.

explicit_hydrogens = True
kekulize = False
require_3D = True
require_connected = False
rtype

alias of float

class mordred.CPSA.TASA[source]

Bases: mordred.CPSA.CPSABase

total hydrophobic surface area descriptor.

explicit_hydrogens = True
kekulize = False
require_3D = True
require_connected = False
rtype

alias of float

class mordred.CPSA.TPSA[source]

Bases: mordred.CPSA.TASA

total polar surface area descriptor.

explicit_hydrogens = True
kekulize = False
require_3D = True
require_connected = False
rtype

alias of float

class mordred.CPSA.RASA[source]

Bases: mordred.CPSA.CPSABase

relative hydrophobic surface area descriptor.

explicit_hydrogens = True
kekulize = False
require_3D = True
require_connected = False
rtype

alias of float

class mordred.CPSA.RPSA[source]

Bases: mordred.CPSA.RASA

relative polar surface area descriptor.

explicit_hydrogens = True
kekulize = False
require_3D = True
require_connected = False
rtype

alias of float