composer@chem.bu.edu (Jeff Kellem) (01/14/91)
Archive-name: x11/drawing/chemical-structure/1991-01-13 Original-posting-by: composer@chem.bu.edu (Jeff Kellem) Original-subject: SUMMARY: Chemical Structure Drawing Packages (similar to ChemDraw) Reposted-by: emv@ox.com (Edward Vielmetti) A while back, in article <COMPOSER.90Dec4105016@chem.bu.edu>, I had written... > Does anyone know of any programs that have similar functionality to > ChemDraw by Cambridge Scientific Computing, but run on Suns under X > Windows? I promised a summary. So, here it is. Sorry to take so long to get this out; I've been bogged down with various projects and emergencies. ;-} It turns out that there really isn't an exact substitute (is there ever?) for ChemDraw running under X. But, there are some alternatives that people have mentioned. One person mentioned using XFig, along with Transfig to draw things and translate them to other formats (such as epic, LaTeX, and PostScript). I had already considered this, and is probably one of the packages I will have our researchers use. XFig should be available in expo.lcs.mit.edu:~ftp/contrib. TransFig should be available in svax.cs.cornell.edu:~ftp/pub/transfig. Also mentioned (by the same person and another) is the ChemTeX macros. I also had those, but haven't had the time to look at them. According to Mike Whitbeck, it "gives great results". It is available in titan.rice.edu:~ftp/public. A couple people mentioned ChemText which is a PC product. So, you could run it under a DOS emulation window on a Sun. Not what I'm interested in, though. The last thing someone mentioned was an NIH-sponsored package called Prophet, maintained and supported under contract at BBN. I took a quick demo of this package, it does seem very interesting. It can handle molecular structure drawing and modelling, but also does a lot more. And, it can run under X (and SunView, for those still running it.) It is relatively cheap, the site license for it is $510. (I don't recall if that's only educational, but I believe that price is for everyone.) Additional licenses are $10 per workstation, assuming the same workstation type. From Wayne Rindone of BBN, "Other major classes of Prophet capabilities included statistical analysis, curve fitting, mathematical modeling, sequence analysis, sequence and molecular structure database access, data management in general." For more info on Prophet, I believe you can contact prophet-info@bbn.com. One person mentioned Centrum by Polygen, but also went on to mention that he heard that Polygen is dropping support for Centrum to focus on their modelling software. If anyone else hears of other packages for drawing chemical structures, please let me know. Cheers... -jeff Jeff Kellem Internet: composer@chem.bu.edu p.s. Thanks to the following for their input: Steve Layten <swl26%cas.bitnet@cunyvm.cuny.edu> whitbeck@unssun.nevada.edu (Michael Whitbeck) wipke@SECS.UCSC.EDU (W. Todd Wipke) "G.D.Pratt" <gerry@seq1.keele.ac.uk> Wayne Rindone <wrindone@BBN.COM> Everyone else wanted a summary.