7.1 flynn
July 2009 1.1.1
- flynn 1.1.1 is a minor revision removing the
oedepict license requirement when using the -reporthtml
flag.
- The -precheck flag also turns on -verbose
reporting and exits before any fitting is done.
- 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
- CCP4 maps can now be labelled ``.ccp4'' or ``.map''. Previously,
``.map'' extentions would not be perceived as CCP4 maps.
- MTZ files are handled better. EDS and BUSTER mtz
files are now automatically read.
- Reading arbitary mtz columns using ``-Fc'' and ``-Phic'' now works correctly.
- MTZ density grids are now produced at a slightly finer
resolution.
- Ligand density detection has been significantly enhanced.
- Distance filtering added, either from the protein (default is 4
) or from specified residues.
- Conformer generation parameters are now exposed.
- MMFF94s force field is now available for fitting.
- Fitting parameters are now output in PDB REMARK fields.
- It is no longer necessary to specify wheter a map is a regular
or difference map.
- Output PDB files now always output BONDS and ORDERS.
- 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.
- 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.