software for chemistry

[amit]

i always wanted some exiting softwares for chemical use. why dont u all post links to some of the best softwares that can be used by students etc of various field in chemistry.

[hermanntrude]

orbital viewer

 

chemputer

 

simchemistry

[ChemSiddiqui]

There is ChemDraw where you can draw molecules, mechanisms etc. Then there is maple which isnt exactly chemistry software but you can make use of it for chemistry purposes. I posted a link to this software called acd lab which is sticky at the general chemistry forum.

[CaptainPanic]

Matlab is for calculations for chemical engineers. Aspen is for designing the flowsheets of factories and for doing modeling calculations. Both are pretty huge programs and have a big price tag.

 

Sorry that I always spam about the engineering side of chemistry.

[DrDNA]

IsisDraw does much of what the basic package of ChemDraw does (at least in terms of drawing chemical structures).

Although I MUCH prefer ChemDraw, IsisDraw is available free to academics and personal users.

I used to use it and know several academic-types that still do.

http://www.symyx.com/downloads/index.jsp

NOTE: I think that they require free registration now.

 

And there are some IisisDraw add ons that are supposed to make it do more of what the Pro version of ChemDraw can do.

NOTE: I have not used these, nor can I recommend them, nor do I know if they are also free.

I placed this part here purely for informational purposes.

* ACD/CNMR Predictor or ACD/CNMR DB

* ACD/HNMR Predictor or ACD/HNMR DB

* ACD/2D NMR Predictor

* ACD/Name

* ACD/LogD Suite

* ACD/Boiling Point

* ACD/Solubility

* ACD/ChemSketch

* ACD/3D Viewer

* ACD/Dictionary

Downloaded here:

http://www.acdlabs.com/products/glob_sol_lab/isis_integration/i_draw.html

Edited February 12, 2009 by DrDNA

[ChemSiddiqui]

Theres this one called crystal maker for making crystal structure/lattices of inorgnaic compounds. Here's the link;

 

http://www.crystalmaker.com/

 

Also for physical chemistry you can always use Microsoft excel for doing your calculation and plotting graphs etc. Originlab is a better software for plotting graphs and things like that.

[CaptainPanic]

Theres this one called crystal maker for making crystal structure/lattices of inorgnaic compounds. Here's the link;

 

http://www.crystalmaker.com/

 

Also for physical chemistry you can always use Microsoft excel for doing your calculation and plotting graphs etc. Originlab is a better software for plotting graphs and things like that.

 

Personally, I'd rather kill myself than use Excel, but I do agree that it is easy to use.

If you have to make more than 1 graph though, I recommend Octave and Matlab... It will take a bit of time to learn... but in the end it is worth it. Octave is the GNU GPL (GNU general public licence) version of Matlab. It is free to download for Windows and Linux (yes, both).

 

Octave and Matlab use the same programming language to make the scripts (.m files). You have to write a script, which you then run, and you get a result after that.

They are, imho, more flexible, and will generate nicer plots as well.

 

And scripts are really very easy:

 

if you want to calculate some simple formula, you just type in your .m file (which you can write using notepad or some text editor)

A = 10

B = 20

C = A*B

 

If you run that, it will give the result of C (and also tell you A and B). It starts this simple, and it can get as complicated as you like.