OETyperMolFunction

class OETyperMolFunction : public OEMolFunctionBase

This class represents OETyperMolFunction. Currently OETyperMolFunction and OETautomerMolFunction are similar, however it is expected that they will diverge more over time. They share the same first four arguments. The first argument is the oemolstream where the enumerated molecules will be placed. The second argument is a boolean indicating whether aromaticity should be calculated for the enumerated structure. The third argument is a boolean indicating whether the enumerated states should only be counted (rather than actually listed). The fourth argument is an unsigned int indicating the maximum number of states that should be enumerated for any single input molecule.

Constructors

OETyperMolFunction(OEChem::oemolostream &ofp, bool arom, bool ct=false,
                   unsigned int max=0)

Default and copy constructors.

operator()

bool operator()(const OEChem::OEMolBase &inmol)

CreateCopy

base_type *CreateCopy() const

Reset

void Reset()

This method will reset the internal counter and should be called before reusing an OETyperMolFunction instance.