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.