class OETautomerMolFunction : public OEMolFunctionBase
This class is deprecated. Use
This class represents
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.
The fifth argument for
OETautomerMolFunction states whether
a ‘reasonable’ type calculation is being setup and only the most
aromatic tautomer should be stored. After the calculation, the
most aromatic tautomer can be retrieved using
OETautomerMolFunction.GetMolecule. The sixth argument
will label the output tautomer titles with @`number` appended. When using
OETautomerMolFunction instance for multiple tautomer
runs, remember to call
OETautomerMolFunction.Reset in between each
OETautomerMolFunction(OEChem::oemolostream &ofp, bool arom, bool ct=false, unsigned int max=0, bool mostAro=false, bool warts=true)
Default and copy constructors.
bool operator()(const OEChem::OEMolBase &inmol)
base_type *CreateCopy() const
unsigned int GetCount() const
Returns the number of tautomers generated. Calling
OETautomerMolFunction.Reset will reset this
number to zero.
const OEChem::OEMolBase &GetMolecule() const
This method is used in conjunction with the mostAro flag to retrieve a reasonable looking tautomer.
This method resets the count to zero and clears the stored molecule