On Thu, Feb 17, 2011 at 8:07 AM, Peter Cock <p.j.a.c...@googlemail.com>wrote:

> On Thu, Feb 17, 2011 at 12:37 PM, Sean Davis wrote:
> >
> > On Thu, Feb 17, 2011 at 5:48 AM, Peter wrote:
> >>
> >> Once in Galaxy all the data files have the extension .dat on disk, so
> >> I would try using a wrapper script that creates a symbolic link from the
> >> input.dat file to something like input.pdb or input.ent (and if that
> >> doesn't
> >> work, copy the file) before running the compiled code and then remove
> >> it afterwards.
> >>
> >
> > Hi, Peter.  I ended up doing just that.  The hack in all its messiness is
> > here:
> > https://gist.github.com/831017
> I would be wary of using ${input.name} like that - test with things
> like renaming the dataset in Galaxy, and pasting in a PBD file
> rather than uploading one. Also I suspect you can get filenames
> with spaces in them which will probably cause trouble. You'll
> notice that Galaxy generates its own *.dat filename which avoid
> spaces.
> Personally I would generate the *.pdb or *.ent filename within
> the wrapper script based on the input file name (*.dat). Try:
Unfortunately, the command-line executable assumes that the filename
contains the ID of the PDB record, so I actually need this right now.  I'm
going to have a chat with the command-line tool developer about designing a
more robust interface.

> os.symlink(fname,fname+".pdb")
> ...
> symdcmd = "SymD %s.pdb" % fname
> >>
> >> Separately from this, you may need to extend Galaxy to define pdb
> >> as a new file format (ideally with a data type sniffer).
> >>
> >> This kind of question is better asked on the dev list (CC'dd)
> >>
> >
> > Thanks.  That is the next step.
> I haven't done this myself yet (but I may well need to before long).
I extended based on filename extension and added the datatype to data.py.
 This works like a charm, but it isn't foolproof, obviously (no sniffer
yet).  The PDB format isn't too complicated, but it is flexible, so I need
to find out exactly what is required as opposed to "possible".  I see that
biopython has a class and parser for it, so I might be able to use that
rather directly.

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