MonomerLibrary / monomers

dictionary of monomers and links
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added aliases and fixed some groups #21

Closed keitaroyam closed 1 year ago

keitaroyam commented 1 year ago

Using https://github.com/MRC-LMB-ComputationalStructuralBiology/Ligand-Tools/tree/main/fix-groups, all monomers that needed group remediation or alias addition have been updated.

The alias mechanism is supported by gemmi, and can be used by Refmac through servalcat ("refmacat"). The paper will be published soon hopefully..

keitaroyam commented 1 year ago

Updated a script to 1) not make group changes between RNA and DNA, 2) fix H/H2/H3 order in alias (that was random before).

GaribMurshudov commented 1 year ago

I think they can be merged.