There is a program called Spartan (by wavefunction) http://www.wavefun.com/ it has much more advanced algorithms than chemdraw for prediction, but I'd prefer chemdraw on everyday basis.
[Edited on 28-9-2005 by Sandmeyer]Quibbler - 28-9-2005 at 04:19
I wrote a program in basic some time ago that I have to say I am quite proud of. It calculates proton NMR spectra the drawback is you need to know the
chemical shifts and spin-spin coupling. Here is the link to it http://www.network54.com/Forum/message?forumid=178387&me...
Yes it took me years (decades?) to get it to work thats why its a mixture of GWBASIC and QBASIC.drfaust - 28-9-2005 at 09:38
spartan seems to be nice... but too expensive for a litle chemistry student...drfaust - 29-9-2005 at 10:59
Does any one have the latest version of HNMR and CNMR predictor?FPMAGEL - 21-10-2005 at 01:45
"well but mine isn't a very good version i have to register it everytime I lunch the computer..."
Unlike you name implies. The program has put a file somewere on your computer, it could be in reg or some diectory, if you remove it once(or everytime
you shut down, it won't ask.
Then again it might be set to a time key, if you enter a key to use it, that key will say you can use it between such and such a time.drfaust - 21-10-2005 at 05:35
Well but I have to enter the same code... Do you have an idea on how i can find the regkey or the time file?
For the time file, it could be called anything and anywhere, normal a full format does it, but that might not be helpfull. Use find or search and look
for files below 200k, if the don't look like they are ment to be there trash them.
120fere3424(serial number) == 12/10/04
120fere4895 == 22/10/04
[Edited on 22-10-2005 by FPMAGEL]drfaust - 22-10-2005 at 01:06
and I can't find the time file... It's going to make me crazyvulture - 22-10-2005 at 04:55
I remember downloading a NMR proggy from the FTP, I think it was called mestre and it's freeware.drfaust - 22-10-2005 at 05:06
mestrec is for NMR spectra, I mean you can convert your FID with FT.... but this is not a predictordonlaszlow - 26-11-2008 at 08:20
I mostly use ChemBioDraw11 NMR predictor function, it seems pretty cool donlaszlow - 3-8-2009 at 10:31
The ChemBioDraw11 NMR predictor function is not that accurate. But the Chem3D draw part of it can predict spectra quite well, it uses addon programs
called GAMESS and GAUSSIAN.gNMR makes quick predictions, but not too accurate. They're okay. Spartan 08 is really great, I like it. The accuracy
depends on the type of functions you use, but the more functions (the more atoms), the more time it takes to calculate proprieties. It can also be
used to calculate the most likely reaction mechanism. You need a really god processor and lots of RAM and lots of time
[Edited on 8-3-2009 by Polverone]icecanning - 12-12-2009 at 00:11
I want acd labs 4.0medchem - 12-12-2009 at 08:04
I am using chemdraw. though it's not exact, it's quite helpful.DJF90 - 12-12-2009 at 09:43
You could always predict the values using quantum mechanics, a calculator and a big notepad entropy51 - 12-12-2009 at 15:10
