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ReliaSolve / cctbx_project

Computational Crystallography Toolbox
https://cctbx.github.io
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Throw a Sorry when we don't have enough restraints information during Hydrogen placement #246

Closed russell-taylor closed 1 year ago

russell-taylor commented 1 year ago

The message '(note enough restraints information)' appears in the standard output of runs where this happens.

It happens in 16 of the 23 sample molecules that we use for regression testing.

russell-taylor commented 1 year ago

Asked Jane whether to merge this into the main branch.

russell-taylor commented 1 year ago

Added a command-line argument to disable this testing but made it Sorry by default when there is any hydrogen that cannot be placed due to insufficient restraints.