On Dec 15, 2012, at 4:40 AM, Greg Landrum wrote:
> Note that this also means that the H in C[OH] is ignored, so it's now a
> substructure of C[O-]. For finer-grain control over H specifications in
> queries, you will need to use either SMARTS or molecules that have Hs added.
>
> This look ok?
Yes.
In either way, I need to do something if I care/don't care about hydrogens.
Since most of the time I (and I believe most) don't care about hydrogens,
I think this is a good default.
Andrew
[email protected]
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