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)

Default and copy constructors.

operator=

OEFormalChargeOptions &operator=(const OEFormalChargeOptions &rhs)

Assignment operator.

GetMaxCount

unsigned int GetMaxCount() const

Get the maximum number of charge states to be enumerated.

GetVerbose

bool GetVerbose() const

Get whether detailed info will be printed during charge enumeration.

SetMaxCount

void SetMaxCount(unsigned int max)

Set the maximum number of charge states to be enumerated.

SetVerbose

void SetVerbose(bool verbose)

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