OERadiiType

This namespace contains the following constants used as options to OEAssignRadii.

See also

• Atom Radius Functions section

• OEZap7Version

• OEZap9Version

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.