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Test & improve metrics for removing low density conformations #346
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I test removing low density conformers and putting a qp test in angle. Both removed almost all of the 'too many conformers, reverting'. However, the qp in angle kinda blew up the R-free while the remove conformer even if one atom is below a certain threshold tended to increase the number of residues where we could not find a solution. I test this with removing if 1, 2, or 3 atoms are below the cutoff value. All of these removed the angle issue but increased the number of residues that we could not find a good conformer. I am going to try with 4 or 5 atoms as this should still eliminate many aromatic conformations. |
OK, perhaps this comment is a little broader than this specific issue --- lmk if I should create a new issue to track it? Problem: overfitting / trying to fit against an "oversampled" model To my ears: that's at best an overfit QP solution (more parameters than datapoints), at worst an unsolvable QP. Suggestions
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Currently, in qFit, removing conformers below a certain density level is defined as:
if any voxel in the conformed has a density intensity <0.3 e−1 Å−3, the conformed will be removed.
This is default turned off.
We should include something like this, but it should look at if somewhere around >=5 atoms lack support (or somewhere around there).
This should be tested with different atomic cutoff values
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