OEFormalChargeOptions

class OEFormalChargeOptions

This class is used for setting options during tautomer enumeration with OEEnumerateFormalCharges.

Constructors

OEFormalChargeOptions(maxCount: int = 0, verbose: bool = False,
                      warts: bool = True) -> OEFormalChargeOptions
OEFormalChargeOptions(rhs: OEFormalChargeOptions) -> OEFormalChargeOptions

Default and copy constructors.

GetMaxCount

GetMaxCount() -> int

Get the maximum number of charge states to be enumerated.

GetVerbose

GetVerbose() -> bool

Get whether detailed info will be printed during charge enumeration.

GetWarts

GetWarts() -> bool

Get whether to add wart to the title of each charge state.

SetMaxCount

SetMaxCount(max: int) -> None

Set the maximum number of charge states to be enumerated.

SetVerbose

SetVerbose(verbose: bool) -> None

Set whether detailed info is to be printed during charge enumeration. The default is false.

SetWarts

SetWarts(warts: bool) -> None

Set whether to add wart to the title of each charge state. The default is true.