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In clustering docking poses, I think it would useful to have an outlier rejection option inside CalcRMS.
In some of my applications, the pharmacophoric portion of the molecule might be consistently placed between poses, but a flexible region throws the RMSD quite a bit.
I think something like a Tukey fence test or a simple Z-score would be useful and pretty trivial to implement as all the heavy atom pairwise distances are already calculated. Thoughts?
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In clustering docking poses, I think it would useful to have an outlier rejection option inside CalcRMS.
In some of my applications, the pharmacophoric portion of the molecule might be consistently placed between poses, but a flexible region throws the RMSD quite a bit.
I think something like a Tukey fence test or a simple Z-score would be useful and pretty trivial to implement as all the heavy atom pairwise distances are already calculated. Thoughts?
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