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ReliaSolve / Molprobity2

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Fix PDB version naming in type_energy dictionary #126

Open russell-taylor opened 3 years ago

russell-taylor commented 3 years ago

The dictionary that contains type_energy uses the old names. Dorothee is checking with Nigel to see what to do about that, since the current PDB files use the new names.

Dorothee reports that Hydrogenate uses the new names. Figure out what data it is using the get the information that is different from the example in run_table_info.py.

russell-taylor commented 3 years ago

It looks like Hydrogenate has its own internal table that it is using temporarily until the names are changed in the monomer library, so we'll need to wait until that is fixed. We can use the Probe tables to look things up in the meantime, along with our best-match routine to try and find the correct ones to use when there is not a perfect match.