peppr.get_interchangeable_tautomers

peppr.get_interchangeable_tautomers(mol: Mol) → list[Mol]

Find all tautomeric forms of the molecule that are on par (or better) forms of the input form, explicitly checking for atom hybridizations.

Molecules can exist in multiple tautomeric forms, which can differ in the position of protons and double bonds, yet retaining same atom hybridization. As a result, with heavy atom only description, it is impossible to tell these forms apart.

Parameters:

molChem.Mol

The molecule to find the tautomeric forms for each fragment.

Returns:

list[Chem.Mol]

Array of explicit primary tautomeric forms of the molecule.

Warning

This uses RDKit defaults for MaxTautomers=1000 and MaxTransforms=1000, that limits the search exhaustiveness to reduce the runtime. Consider applying this function on molecule fragments to improve efficiency.