On 1 March 2011 12:51, Egon Willighagen <egon.willigha...@gmail.com> wrote:
> Hej Asad,
>
> On Tue, Mar 1, 2011 at 11:43 AM, Syed Asad Rahman <a...@ebi.ac.uk> wrote:
> > Can I know which algorithm did you use in the SMSD for substructure
> search?
>
Algorithm.SubStructure
Here is an excerpt of the testing code
boolean bondSensitive = true;
boolean removeHydrogen = true;
Isomorphism comparisonSMSD = new Isomorphism(Algorithm.SubStructure,
bondSensitive);
comparisonSMSD.init(query,mol, removeHydrogen,true);
Regards,
Nina
>
> Of course, the invitation for a CDK News paper or a FigShare
> contribution showing the performance differences of UIT versus SMSD
> (various algos) extends to you too! I think many potential SMSD users
> love to see how much faster SMSD is.
>
> Egon
>
> --
> Dr E.L. Willighagen
> Postdoctoral Researcher
> Institutet för miljömedicin
> Karolinska Institutet
> Homepage: http://egonw.github.com/
> LinkedIn: http://se.linkedin.com/in/egonw
> Blog: http://chem-bla-ics.blogspot.com/
> PubList: http://www.citeulike.org/user/egonw/tag/papers
>
>
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