7.1 flynn

July 2009 1.1.1
  1. flynn 1.1.1 is a minor revision removing the oedepict license requirement when using the -reporthtml flag.
  2. The -precheck flag also turns on -verbose reporting and exits before any fitting is done.
  3. The defualt script for launching flynn, writedict and aligngrid on OSX and unix could not handle spaces in filenames appropriately. This has been fixed.

June 2008 1.1.0

  1. CCP4 maps can now be labelled ``.ccp4'' or ``.map''. Previously, ``.map'' extentions would not be perceived as CCP4 maps.
  2. MTZ files are handled better. EDS and BUSTER mtz files are now automatically read.
  3. Reading arbitary mtz columns using ``-Fc'' and ``-Phic'' now works correctly.
  4. MTZ density grids are now produced at a slightly finer resolution.
  5. Ligand density detection has been significantly enhanced.
  6. Distance filtering added, either from the protein (default is 4 $\AA$) or from specified residues.
  7. Conformer generation parameters are now exposed.
  8. MMFF94s force field is now available for fitting.
  9. Fitting parameters are now output in PDB REMARK fields.
  10. It is no longer necessary to specify wheter a map is a regular or difference map.
  11. Output PDB files now always output BONDS and ORDERS.
  12. Added -precheck flag that generates an html report including a depiction of the molecule being fit. This allows for validation that what was being analyzed is the desired ligand.
  13. Added -resname that allows setting all output residue names of the ligand to an aribrary value. For example ``-resname LIG'' will set the residue name to LIG.