Tautomerize

    This action creates a normal canonical or canonical tautomer form of the molecule.

    The created tautomer:

    • represents a group of tautomers which can transform into each other;

    • is supposed to be a stable tautomer;

    • from version 23.3.0 tautomerize action can also create the canonical tautomer: tautomerize:method=CANONICAL

    • the default is the normal canonical tautomer: tautomerize or tautomerize:method=NORMAL_CANONICAL (see tautomerization and tautomers for more details on tautomerization methods)

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    Example :

    Action Input Output
    Tautomerize to generate the normal canonical form (default) (tautomerize:method='NORMAL_CANONICAL')
    Tautomerize to generate the canonical form (tautomerize:method='CANONICAL')

    Note :

    • The created tautomer is always returned in dearomatized form.

    • Action "tautomerize" ungroups all S-groups. After performing "tautomerize", the molecules will not contain any S-groups.