OETautomersLargestZoneSizeΒΆ
unsigned int OETautomersLargestZoneSize(const OEChem::OEMolBase &mol,
const OETautomerOptions &tautomerOptions)
unsigned int OETautomersLargestZoneSize(const OEChem::OEMolBase &mol,
unsigned maxZone = 0)
This function returns the largest number of atoms in a continuous
tautomerization zone for the molecule and
OETautomerOptions
instance passed in as
arguments. The later function provides a convenient function that relies on the default tautomer options
other than potentially the maxZone size. The return value of this function plays a significant role in
determining the upper bounds of the runtime for tautomer calculations on the molecule.