Support for Exclusion Spheres added

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Support for Exclusion Spheres added

Postby dkoes » June 11th, 2012, 11:57 am

I've added support for exclusion spheres. These will filter out any pharmacophore-aligned compound poses where a heavy atom center overlaps with the sphere. Note that this isn't particularly efficient and so should not be used in combination with a very general query that has millions of hits. Exclusion spheres are only used to filter poses; they do not effect the pharmacophore-aligned pose determination and they do not count toward the three point required minimum pharmacophore size.
dkoes
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