7.2 Functor API

typedef OESystem::OEUnaryFunction<OEChem::OEMolBase,bool,true,false>
                                                      OEMolFunctionBase;

class OETyperMolFunction : public OEMolFunctionBase
{
public:
  OETyperMolFunction(OEChem::oemolostream &ofp, bool arom,
                      bool ct=false, unsigned int max = 0);
  bool operator () (const OEChem::OEMolBase &inmol);
  base\_type *CreateCopy() const;
};

class OETautomerMolFunction : public OEMolFunctionBase
{
public:
  OETautomerMolFunction(OEChem::oemolostream &ofp, bool arom,
                      bool ct=false, unsigned int max = 0);
  bool operator () (const OEChem::OEMolBase &inmol);
  base\_type *CreateCopy() const;
};

Subsections

7.2.1 OEMolFunctionBase
7.2.2 OETyperMolFunction and OETautomerMolFunction

				QuACPAC Quality Atomic Charges, Proton Assignment and Canonicalization