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ExcitedStates / qfit-3.0

qFit: Automated and unbiased multi-conformer models from X-ray and EM maps.
MIT License
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New angle sampling causing too many conformers #378

Closed stephaniewankowicz closed 7 months ago

stephaniewankowicz commented 7 months ago

Now that we are sampling the angle at 360 degrees, we are creating too many conformers for almost all aromatic residues.

Testing two options: 1) putting QP step at the end of angle sampling 2) creating remove conformers below cutoff (see: https://github.com/ExcitedStates/qfit-3.0/issues/346)

stephaniewankowicz commented 7 months ago

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 am going to close this PR as we should not implement a qp set in angle but will continue the conversation/testing in https://github.com/ExcitedStates/qfit-3.0/issues/346