OEFormalChargeOptions

class OEFormalChargeOptions

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

Constructors

OEFormalChargeOptions(const OEFormalChargeOptions &rhs)
OEFormalChargeOptions(unsigned int maxCount=0u, bool verbose=false, bool warts=true))

Default and copy constructors.

OEFormalChargeOptions &operator=(const OEFormalChargeOptions &rhs)

Assignment operator.

unsigned int GetMaxCount() const

Get the maximum number of charge states to be enumerated.

bool GetVerbose() const

Get whether detailed info will be printed during charge enumeration.

bool GetWarts() const;

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

void SetMaxCount(unsigned int max)

Set the maximum number of charge states to be enumerated.

void SetVerbose(bool verbose)

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

void SetWarts(bool warts);

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