Dear all,
Is there going to be an attempt at coding Roger Sayle's "Alternative Approach"
to tautomers described inRDKit: Six Not-So-Easy Pieces [RDKit UGM 2016] into
RDKit ?
I have managed to get reasonable tautomers out of Resonance.cpp using:
suppl =
rdchem.ResonanceMolSupplier(m,rdchem.ResonanceFlags.ALLOW_CHARGE_SEPARATION | \
rdchem.ResonanceFlags.ALLOW_INCOMPLETE_OCTETS | \
rdchem.ResonanceFlags.UNCONSTRAINED_CATIONS | \
rdchem.ResonanceFlags.UNCONSTRAINED_ANIONS)
with some post-filtering for e.g. carbocations, but feel that it may be more
efficient to put user defined constraints on each atom during the backtracking
loops, as Roger suggests.
Looking forward to hearing your thoughts on this.
Best regards,
Maria Brandl
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