- Updated internal REFMAC and RCSB to current versions.
- When remapping dictionaries, WRITEDICT now indicates where the matching monomer was sourced.
- Moved “lookup” out of the -strict settings to a new flag “-lookup” adding this switch will search for a matching monomer from the internal libraries using the current -strict settings.
- -force options added. WRITEDICT will output the residue name even if it doesn’t match the internal list of known monomers.
- Various corrections to aniline nitrogen dictionaries.
- FLYNN now sorts the output fits based on real space correlation coefficient if applicable (RSCC)
- FLYNN now can automatically fit fragment cocktails. (use -fragment flag)
- FLYNN adds additional scores to all ligands besides the default MMFF Tanimoto/Shape, these are RSCC (Real space correlation coefficient), PLP (Piecewise-linear potential, requires protein) and Chemscore (requires protein).
- -resname now forces the ligand to use the given residue name even if it conflicts with the internal monomer library.
- -chainid Output the ligands with the given chain id.