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ReliaSolve / cctbx_project

Computational Crystallography Toolbox
https://cctbx.github.io
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1XSO SingleHydrogenRotator 0 'B' B BSER 100 much better in Reduce #268

Closed russell-taylor closed 1 year ago

russell-taylor commented 1 year ago

The Reduce2 score is 0.128 and the Reduce score is 2.016.

Also SingleHydrogenRotator 0 'A' B ASER 100

russell-taylor commented 1 year ago

There is no hydrogen added to the B conformation in Reduce, so we're comparing apples to oranges.