Baphomet - 29-11-2006 at 21:44
Can anyone make a recommendation regarding software for molecular modelling?
It needs to have a database of common names for compounds, e.g. if I draw a carbon attached to 2 oxygen atoms I'd like the software to say "hey that's
carbon dioxide!"
It'd also be great to have m.p., b.p. and other common info on each compound
Darkblade48 - 29-11-2006 at 22:54
I think Cambridge's Chem Draw will do that for you (naming of structures using IUPAC convention, drawing the structures based on a name you enter in,
etc).
I think it also has online links for each compound to an MSDS of the compound drawn too (though I'm not sure on this, I haven't used the program in
awhile now, and I've uninstalled it on this computer)
Baphomet - 30-11-2006 at 15:21
Thanks mate, their struct<=>name module closely resembles what I was looking for.
Brie - 15-12-2006 at 08:37
this isn't free software but if you're a p-chem junky SPARTAN is an excellent program. It won't name the compounds for you, but is very useful for
finding energies and conformations .
Brie - 15-12-2006 at 08:54
ps. chemsketch is also a very simple and useful program:
http://www.acdlabs.com/download/chemsk.html
its freeware too 
Baphomet - 16-12-2006 at 04:05
Yeah I actually ended up going for ChemSketch since my requirements were simple. It's very impressive for free software
Sauron - 22-12-2006 at 21:17
MDL Elsevier offers free downloads of ISISDraw and the Autonom plugin for it from their website. That's just a 2D modeller, for illustrating papers
etc. But it is free, and fully featured whereas some of the competitors restrict your ability to save and print in their free versions.
For the comp-chem crowd I like PC MODEL as a front end for CODESSA qsar application (which I recommend), not free but not too costly. PC MODEL is
about half the price of AMPAC which is the more usual front end for CODESSA. MOPAC 6 is available free and ported to run on Wintel platforms by Viktor
Lobanov, who was once of the authors of CODESSA when he was still a postdoc at the Katrizky Group in Florida.
If you are a real crunchhead you might want to get involved with GAMESS ported to run under Windows (also Linux) by another Russian. While AMPAC and
MOPAC are semiempirical MO (quantum chemical, electron shell) packages, GAMESS is ab initio -- employing basis sets, which you obtain seperately. Itf
fans and those of other ab initio applications regard them as more precise. Most users find semiempirical systems easier to use and accurate enough
for their needs, i.e., studying reaction mechanisms, transition states etc.
You might want to join the Comp Chem List and get access to their software library via FTP.