OERadiiType¶
This namespace contains the following constants used as
options to OEAssignRadii.
See also
BondiHVdw
Bondi van der Waals radii, with polar hydrogen radii set to 0.95 Å.
BondiVdw
Assign Bondi van der Waals radii using OEAssignBondiVdWRadii.
Covalent
Assign covalent bonding radii using OEAssignCovalentRadii.
Default
When used as molRadiiType,
equates to OERadiiType_BondiVdw
When used as ionRadiiType, equates to
whatever is specified for molRadiiType.
Delphi
Assign DelPhi radii using OEAssignDelphiRadii.
Delphi_Robust
DelPhi radii where the radii of unsupported atoms
are assigned radii from OERadiiType_BondiVdw.
HonigIonicCavity
Assign Honig effective ionic cavity radii using
OEAssignHonigIonicCavityRadii.
HonigIonicCavity_Robust
Honig ionic cavity radii where the radii of unsupported atoms
are assigned radii from OERadiiType_Delphi
or OERadiiType_BondiVdw, in that order.
Max
Total number of atomic radii constants.
None
Atomic radii are all set to 0.0.
PaulingVdw
Assign Pauling van der Waals radii using OEAssignPaulingVdWRadii.
PaulingVdw_Robust
Pauling van der Waals radii where the radii of unsupported atoms
are assigned radii from OERadiiType_Delphi
or OERadiiType_BondiVdw, in that order.
Zap7
Equivalent to OERadiiType_Zap7_CarbonylOxygen.
Zap7_CarbonylOxygen
Assign Zap7 radii using OEAssignZap7Radii with the parameter
OEZap7Version_CarbonylOxygen.
Zap7_DoublyBondedOxygen
Assign Zap7 radii using OEAssignZap7Radii with the parameter
OEZap7Version_DoublyBondedOxygen.
Zap9
Equivalent to OERadiiType_Zap9_JCAMD2010.
Zap9_JCAMD2010
Assign Zap9 radii using OEAssignZap9Radii with the parameter
OEZap9Version_JCAMD2010.
Zap9_JMC2008
Assign Zap9 radii using OEAssignZap9Radii with the parameter
OEZap9Version_JMC2008.