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ReliaSolve / cctbx_project

Computational Crystallography Toolbox
https://cctbx.github.io
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Check how many PDB files fail #247

Closed russell-taylor closed 1 year ago

russell-taylor commented 1 year ago

Do another run through the PDB and find out which files are not able to have Hydrogens placed.

Including with the "Not enough restraints information" once we are throwing Sorry in that case.

russell-taylor commented 1 year ago

Lots of them will have no restraints due to missing residues. Nigel reports that about 1/4 of the molecules don't produce good results when elbow is run on them.

russell-taylor commented 1 year ago

Reran on 6/29/2023 and described the results in the original issue.