OETautomerMolFunction

class OETautomerMolFunction : public OEMolFunctionBase

Warning

This class is deprecated. Use OETautomerOptions instead.

Currently OETautomerMolFunction and OETyperMolFunction 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 the same OETautomerMolFunction instance for multiple tautomer runs, remember to call OETautomerMolFunction.Reset in between each run.

Constructors

OETautomerMolFunction(ofp: oemolostream, arom: bool,
                      ct: bool = False, max: int = 0,
                      mostAro: bool = False, warts: bool = True) -> OETautomerMolFunction

Default and copy constructors.

operator()

__call__(inmol: Union[OEGraphMol,OEMol,OEQMol]) -> bool

CreateCopy

CreateCopy() -> OEMolFunctionBase

GetCount

GetCount() -> int

Returns the number of tautomers generated. Calling OETautomerMolFunction.Reset will reset this number to zero.

GetMolecule

GetMolecule() -> OEGraphMol

This method is used in conjunction with the mostAro flag to retrieve a reasonable looking tautomer.

Reset

Reset() -> None

This method resets the count to zero and clears the stored molecule that OETautomerMolFunction.GetMolecule has access to.