Lovely, looks good.
Can you please make sure to include the struct/query/match examples in
these emails in the documentation of GetSubstructMatch/es (for the case
where the query is a SMILES mol) ? They are really clear and helpful.
PS and while you are there can you perhaps expand a bit on - uniquify
"(optional) determines whether or not the matches are uniquified.". This
cyclic definition doesn't do a lot for the reader.
-
Jean-Paul Ebejer
Early Stage Researcher
On 1 March 2012 11:06, Greg Landrum <[email protected]> wrote:
> On Thu, Mar 1, 2012 at 4:49 AM, JP <[email protected]> wrote:
> >
> > How are Hs handled ? Are implicit and explicit Hs handled in the same
> way?
> >
> > E.g.
> > Does molecule CCC (defined without Hs) match query [CH3][CH2][CH3] (or
> > [CH3]) ? (Do you take in consideration implicit Hs?)
> > Does molecule [CH3][CH2][CH3] match query CCC ? (This should match as you
> > can find CCC in the molecule).
>
> Good point, more clarity is needed there. How about this as a proposal:
>
> | OCO | C | Yes |
> | OCO | [CH2] | Yes |
> | OCO | [CH3] | No |
> | O[CH2]O | C | Yes |
> | O[CH2]O | [CH2] | Yes |
>
> Here's a less obvious one:
> | OCO | [CH] | Yes |
>
> I would argue that this one is correct because "C[H]" is a
> substructure of "OC([H])([H])O"
>
> -greg
>
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