On Oct 21, 2014, at 1:13 PM, John May wrote:
> Note that 166 "(*).(*)” or “([!#1]).([!#1])" could also be added (based on
> the suffixed comment).
I don't recall the history of that one.
According to an old email exchange I had with T J O'Donnell in 2008:
> #166 is OK as (*).(*) except for SMARTS in OpenBabel
> where that won't work
because
> OpenBabel does not support SMARTS fragments
(His "Design and Use of Relational Databases in Chemistry"
uses "(*).(*)" as the pattern for #166.)
I also have an email from 2010 to someone else where I write:
> According to OpenBabel, Bit 166 is supposed to be "Fragments",
> which they define as "(*).(*)" And RDKit doesn't implement that bit as
> a pattern, saying "Fragments FIX: this can't be done in SMARTS"
That's all I know about that key definition.
Andrew
da...@dalkescientific.com
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