Avoiding 'Sorry' messages and continuing to parse the files - Githubissues

ReliaSolve / Molprobity2

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Avoiding 'Sorry' messages and continuing to parse the files #146

Closed russell-taylor closed 2 years ago

russell-taylor commented 3 years ago

Dorothee did something to avoid the Sorry when she built the restraints

There is an option stop_for_unknowns or something -- set to False
The lookup will then needs to check to ensure that the residue was loaded

Do continue to report in the log that things are not found so that people will know about them.

See also https://github.com/ReliaSolve/Molprobity2/issues/144 to support stricter handling of files.

russell-taylor commented 3 years ago

This should be done in both Probe and Reduce.