Tags: ParmEd/ParmEd
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Preserve residue IDs, insertion codes, and bond orders in OpenMM topo… …logy conversions (#1316) * Preserve residue IDs, insertion codes, and bond orders in OpenMM topology conversions. * Remove type conversion. --------- Co-authored-by: Jason Swails <jason.swails@gmail.com>
Improve CIF and PDB parsing and add informatics fields to Atom and Bo… …nd (#1284) * Add a comprehensive set of residue templates This adds all RNA, DNA, and protein/peptide residues as defined in the PDB chemical component database that are "linking" residues * Add bond template and atom template property mapping to PDB/CIF parsing. * Fix atom serialization and fix a (poorly written) test. * Modernize some test stuff * Make sure we bundle a relevant JSON file. * Finish tests and fix remaining issues. Should be good to go now! * Oops - fix error after refactor. * Add missing ccd.js file * Update .gitignore
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