.mol to .gif converter

bill.jones at cadus.com bill.jones at cadus.com
Mon Mar 15 17:17:14 EST 1999


In article <bpmurray*STUFFER*-1203991634100001 at macmac-2.ucsf.edu>,
  bpmurray*STUFFER*@socrates.ucsf.edu (Bernard P. Murray, PhD) wrote:
> In article <7cc2ff$4gq$1 at nnrp1.dejanews.com>, wbjones at msn.com wrote:
>
> > Is there a 'command-line' utility to convert .mol files to .gif files (with
a
> > view of the compound structure of course).  Thanks.
> >                                               Bill
>
> It depends what a .MOL file is (which format?).  If it is
> one of the formats that RasMol can read you can write
> a script to save it as a .GIF file and then run this
> from the command line.  If I recall correctly the
> normal version of RasMol doesn't allow saving a
> .GIF file as part of a script so I had to edit the
> source and recompile (no problems).
>
> You are somewhat self-contradictory in that you
> ask for a command-line program and yet want to
> see the molecule.  Hopefully RasMol would give
> you the best of both worlds.
>
>      Good luck,
>           Bernard
> --
> Bernard P. Murray, PhD
> Dept. Cell. Mol. Pharmacol., UCSF, San Francisco, USA
>

  I'll check out the scripting.  Only enough information in the original post
for an accurate response.  A little information below for some
interpretation...  We would use the command line utility to convert .mol
files (generated using OxMol's RS3 API) to .gif files using some server side
process(probably servlets)- many 'shades of gray' reasons for this.  The
fundamental problem is displaying a simple list of both structure and assay
data in a 'user-friendly' report.  Other tools (Spotfire) are very useful for
more advanced analysis, but sometimes scientists only require simple tabular
summaries of the data that can be printed and viewed in presentations (and do
not present a significant learning curve).  Thanks for the info Bernard.

                                     Bill

-----------== Posted via Deja News, The Discussion Network ==----------
http://www.dejanews.com/       Search, Read, Discuss, or Start Your Own    




More information about the Bio-soft mailing list