7.1.2 OEEnumerateTautomers

This function has four arguments. The first argument in a non-const molecule that will be the basis for the tautomer enumeration. The second argument is a functor call-back (see functor API below). The functor's operator() is called with each new tautomer state enumerated. The enumeration will continue until the functor returns false or until the enumeration is complete. The third argument is an unsigned int which indicates the maximum acceptable energetic category of enumerated tautomers. The function will return all categories of tautomers from the lowest available up to this cutoff. If the only available level is higher than the cutoff, that single level of tautomers will be enumerated. This control is in addition to the call-back control. Finally, the Boolean ch3flag argument controls whether tautomer enumeration should include tautomerization of methyl and methylene groups adjacent to a conjugated system. This allows cyclohexa-2,4-dien-1-one, O=C1CC=CC=C1, to be canonicalized as a tautomer of phenol, Oc1ccccc1. Unfortunately, the combinatorial explosion from tautomerizing across the alpha carbon of amino acids means that this option should not be used when enumerating the tautomers of proteins and large peptides. This function returns the total number of tautomers enumerated.

				QuACPAC Quality Atomic Charges, Proton Assignment and Canonicalization