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Computational Crystallography Toolbox
https://cci.lbl.gov/docs/cctbx
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Undowser2 #987

Closed russell-taylor closed 5 months ago

russell-taylor commented 5 months ago

The major change in this pull request is a fix to probe2 that avoids contacts between atoms that are in incompatible alternate conformations.

Also added an undowser2_validation.py script that uses reduce2 and probe2 for its tests.

russell-taylor commented 5 months ago

@bkpoon It looks like most of the tests did not run on this pull request. It also looks like the automatic-merge check is hung. Closing this pull request and doing another one to see if that breaks things free.