### STEFAN: Taken from MolVS commit: https://github.com/mcs07/MolVS/commit/701c2d6f508fa8faf563eb257f25e30952653f4a ### on date: 13/12/2017
This module contains tools for enumerating tautomers and determining a canonical tautomer.
Copyright 2016 by Matt Swain.
MIT, see LICENSE file for more details.
The default value for the maximum number of tautomers to enumerate, a limit to prevent combinatorial explosion.
The default list of TautomerScores.
The default list of TautomerTransforms.
Bases: object
Calling a TautomerEnumerator instance like a function is the same as calling its enumerate(mol) method.
Enumerate all possible tautomers and return them as a list.
mol (Mol
) – The input molecule.
A list of all possible tautomers of the molecule.
list of Mol
Bases: object
A substructure defined by SMARTS and its score contribution to determine the canonical tautomer.
Bases: object
Rules to transform one tautomer to another.
Each TautomerTransform is defined by a SMARTS pattern where the transform involves moving a hydrogen from the first atom in the pattern to the last atom in the pattern. By default, alternating single and double bonds along the pattern are swapped accordingly to account for the hydrogen movement. If necessary, the transform can instead define custom resulting bond orders and also resulting atom charges.
Utility function to iterate in a pairwise fashion.