Subject: Getting structures from SYBYL to FMPro

From: JANET CICARIELLO-COOK 57165 <[email-masked]>
Date: Mon, 18 Nov 1996 10:30:10 -0500 (EST)

Hi All,

I am trying to put together an automated (semi-automated?) procedure for our 
chemists to get their structures from SYBYL (3D-structure, on the SGI) into 
FileMaker Pro v3.0 (2D-structures, on their Macintoshes). They are currently 
re-drawing their structures (you can imagine the problem this is, especially 
with the CombiChem folks)

Here's what I've done so far:

I have written a SYBYL SPL script to write out a text file where each line is 
a SMILES string and the corresponding molecule name. This file can easily be 
transferred to the Mac and read into FileMakerPro (FMPro). I am trying to find 
a method to convert the SMILES strings into ChemDraw format structures which 
can be Copy/Pasted into a FMPro picture" field. For various reasons which I 
cannot go into here, the structures should be ChemDraw format and not PICT 
format. I can currently (by hand, but would like to AppleScript this) copy the 
SMILES strings from the FMPro record into a text file, use ISIS 
ConSystant/Chemeleon to convert to ChemDraw format, open the file in ChemDraw, 
and Copy/paste the picture back into the FMPro record. (FMPro v3.0 can call 
AppleScripts as part of it's scripting capabilities - so hopfully the whole 
conversion procedure can be done from within FMPro by running a FMPro script, 
making everything else transparent to the chemists)

I realize that this is a roundabout procedure and am wondering if anyone has 
done something similar and/or has any suggestions for a better way of doing 
this. Also, the ISIS software will only do 2D-SMILES (the stereochemistry is 
lost). This is ok for now, but I would like to find a way to keep the 
stereochemistry information from the SMILES strings. Please keep in mind that 
our chemists all have FMPro and ChemDraw on their Macs, but not ISIS software 
(this may change, but I am trying to develop this procedure using tools that 
they are comfortable with and already have) Any AppleScripting hints will also 
be appreciated, as I am a complete novice at writing AppleScripts.

Thanks in advance for your help, and I will summarize responses to the net if 
there is any interest.

Janet

p.s. Our e-mail system sometimes put strange things in the "from" field which 
is not recognized when you "reply" to the e-mail messege. My e-mail address 
is:  [email-masked]