More and more software for chemistry appear as either GPL, shareware or Freeware. It is possible to use tools that equal or even surpass commercial products for free. Below you will find a list of software grouped by their function. This is by no means an exhaustive list. Just some programs that I have found useful.


Chemical Structure Drawing

Xdrawchem (GPL) (Win) (UNIX) (OSX)
Chemical Structure drawing program for PC and Unix. It supports a lot of formats (using Babel) and can predict 1H and 13C NMR resonances for drawn structures.

Spectroscopy/Spectrometry

NMR

Mestrec picture

Mestrec (Registration) (Win)
An good program for processing, visualization and analysis of raw NMR data. Not very useful for biomolecular work, but for small molecul work. I think that the free versions are not available anymore

nmrpipe nmrPipe (Registration) (UNIX) (OSX)
A professional suite of programs for the processing of raw NMR data. It is one of the most widely used programms for the processing of Biological NMR data. To obtain it send a letter to the author, Frank Delaglio for a reply with the download instructions. I am working on a tutorial for its use that will be available soon.
Sparky

Sparky (Freeware) (Win)(UNIX)(OSX)
Sparky is an NMR Assignment and Integration Software package. It is very powerfull and yet user friendly. Moreover it has very decent documentation. One of my favorites.

Cara CARA (Free) (Win)(Unix)(OSX)
Cara is a professional grade software for complete spectral analysis of biomolecules. Has excellent display capabilities and database management. The only complaint is that if it is not designed to do something, it will be difficult to set it up correctly.

 

Useful NMR Links

bmrb BMRB (BioMagResBank) A Repository for Data from NMR Spectroscopy on Proteins, Peptides and Nucleic Acids. Home of the most up-to-date database of Protein Chemical shifts. Very useful.
RCSB RCSB Protein Data Bank.


Mass Spectrometry/Chemical Analysis

Molecular Weight Calculator (Freeware) (win)
This is a very handy tool for calculating C/H/N ratios and Mass spec data. Simple and functional

Visualization

Mercury Pic Mercury (Freeware) (Win)
Mercury is a very nice visualization program provided by the Cabmridge Crystallographic Database. It is very good at reading files with multiple sets of coordinates. It is not good for biomolecules however, although it can read PDB files. The graphics that it generates are good but not the best. However some of its tools are unique and useful. It is a must have.
2 Ortep32 (Registration)(Win)
Primarily used for small molecule crystallography. Can read a large number of specialized formats and create very beautiful (and versatile) images showin thermal elipsoid information when the interface with the Povray rendering program is used.
1 Ortex (Oscail) (Freeware)(Win)
Similat to Ortep. Can generate very nice figures. A bit difficult to use.

3 Molmol (Freeware) (WIN)(UNIX)(OSX?)
This is one of the classic programs for the visualization of biomolecules. It is mostly specific for NMR structures but can be used for any PDB. A bit hard to get used to but very powerfull.
DS Viewer WS Viewer Pro Trial (30 Day Trial, registration)(Win)
There used to be a lite version of this software that was free but apparently it is not available anymore. I do list it here though because it is a very powerful suite of programs that provides excellent Visualization for Biomolecules and small molecules alike.

VMD (Visual Molecular Dynamics) (Registration)(Win) (UNIX) (OSX)
VMD is a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting. VMD supports computers running MacOS-X, Unix, or Windows, is distributed free of charge, and includes source code.