EPARATION
>>> | \? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
>>> rdchem.ResonanceFlags.ALLOW_INCOMPLETE_OCTETS
>>> | \? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
>>> rdchem.ResonanceFlags.UNCONSTRAINED_CATIONS
>>> | \? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
ONSTRAINED_CATIONS
>> | \? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? rdchem.ResonanceFlags.UNCONSTR
>> AINED_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.
ore 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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Just from the slides, it's not clear that Roger had a solution; the slides
seem to just suggest an approach. Am I missing something here?
That is, he defined the invariants that all tautomers of a compound have to
share and expressed it as a SMARTS + constraints; but I didn't see that he
provided
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