I can investigate but even without this cyclic/non-cyclic problem there
cannot be 17 matches! Especially with uniquify set to true.
So, this function is actually useless.
2009/12/1 Greg Landrum <[email protected]>
> On Tue, Dec 1, 2009 at 12:01 PM, Evgueni Kolossov <[email protected]>
> wrote:
> > I believe none of them if take in account cyclic and non-cyclic atoms
>
> That's definitely the case. If you want to include that information in
> your query, you have to explicitly do so. In order to do this, you are
> going to have to either express your queries as SMARTS or CTABs
> (instead of SMILES) or edit the atoms by hand to replace each Atom
> with a QueryAtom and expand that QueryAtom's query to include ring
> membership (or lack thereof).
>
> -greg
>
> >
> > 2009/12/1 Greg Landrum <[email protected]>
> >>
> >> Evgueni,
> >>
> >> Please provide specific maps that don't make sense.
> >>
> >> -greg
> >>
> >>
> >> On Tue, Dec 1, 2009 at 11:50 AM, Evgueni Kolossov <[email protected]>
> >> wrote:
> >> > Fragment: *CCCC
> >> > Structure: S=C(CC1CCCCC1)N1CCC(c2nc[nH]c2)CC1
> >> >
>
--
Dr. Evgueni Kolossov (PhD)
[email protected]
Tel. +44(0)1628 627168
Mob. +44(0)7812070446
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