Hi Greg,
I found that SubstructMatch would not work if query is a fragment (with *
atoms).
Can you suggest solution for this problem?
Regards,
Evgueni
2009/10/21 Greg Landrum <greg.land...@gmail.com>
> Dear Evgueni,
>
> On Wed, Oct 21, 2009 at 3:25 PM, Evgueni Kolossov <ekolos...@gmail.com>
> wrote:
> >
> > I do not quite understand how SubstructMatch function works - what will
> be
> > in vector matchVect which is <int, int> vector? is it Atomic matches?
>
> It's a vector with information about the match:
> atom id in query : atom id in matched molecule
>
> > What is the simplest way to find substructures/superstructures/exact
> match
> > of query structure in the set of molecules?
>
> substructure: use SubstructMatch(mol,query,...)
> superstructure: use SubstructMatch(query,mol,...)
> exact match: use canonical SMILES
>
> -greg
>
>
>
> -greg
>
--
Dr. Evgueni Kolossov (PhD)
ekolos...@gmail.com
Tel. +44(0)1628 627168
Mob. +44(0)7812070446
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