ACD Labs
Advanced Chemistry Development Inc. provides a wide set of desktop and on-line software for chemists and educators: NMR, IR, UV, Mass Spectroscopy, Drawing and Modelling, Chromatography, Naming, Physico-Chemical Properties Calculation, comprehensive databases and predictions.
http://www.acdlabs.com/

CACTVS Chemoinformatics Toolkit
CACTVS is a distributed client/server system for the computation, management, analysis and visualisation of chemical information.
http://www.xemistry.com/academic

CambridgeSoft
CambridgeSoft Corporation is the leading supplier of Internet browser and web server based life science desktop software, enterprise solutions, chemical databases and consulting services to the biotechnology, pharmaceutical, and chemical industries.
http://www.cambridgesoft.com/

Chemical Drawing Programs Review
Comparison of chemical drawing programs - ISIS/Draw, ChemDraw, DrawIt (ChemWindow), ChemSketch, Chemistry 4-D Draw, WinPLT, MarvinSketch, etc.
http://dragon.klte.hu/~gundat/rajzprogramok/dprog.html

Chemical Information and Reaction Assistant
CIARA is a program that stores chemical information and assists in planning chemical reactions. It eliminates much of the tedious and time consuming work of calculating data such as molecular weights, moles, reactant amounts, percent yields, etc. A minimum amount of information is entered and CIARA does the rest. CIARA also is a database program so records can be stored and searched.
http://www.vogelscientific.com/ciara.htm

Cheminformatics.org
Collection of links to cheminformatics programs and QSAR datasets (with structures) in about 90 cheminformatics and CADD categories, with some similarity searching tools.
http://cheminformatics.org

DEREK for Windows
DEREK for Windows is a rule-based expert system that predicts the toxicological hazard of chemicals based on an analysis of their molecular structure. The software uses structure activity relationships (SAR or structural alerts) and gives some consideration to physicochemical properties to derive its predictions. All outcomes are peer reviewed by expert toxicologists and are supported by literature references. Alerts cover a wide range of toxicological end points, including carcinogenicity, mutagenicity, and skin sensitisation.
http://www.chem.leeds.ac.uk/luk/derek/

Elsevier MDL
Elsevier MDL provides informatics, database, workflow and decision support solutions that accelerate the discovery and development of successful new drugs by improving the speed and quality of scientists??? decision making.
http://www.mdl.com/

GIF Creator for Chemical Structures
Computer-generated GIF and PNG images of chemical structures for WWW pages etc. from your 2D or 3D input files. Forms-based interface, automatic generation of 2D display coordinates for structures without them.
http://cactus.nci.nih.gov/services/gifcreator/

GLARE
GLARE is a library and a free software for product based optimization of reagent lists in the context of a chemical combinatorial library design. Large virtual combinatorial libraries containing 10^12 products have been optimized within a second.
http://glare.sourceforge.net

Hyleos: Free Chemistry Software
Free Windows software for working with MDL SDF files and molfiles. Includes descriptors calculation like TPSA, molecular weight, HBd and HBa.
http://www.hyleos.net/index.php

InChI.info
This web site dedicated to the International Chemical Identifier aka InChI. On this page you can find information about this new chemical identifier, links to various InChI and InChIKey enabled software and online tool for conversion from and to InChI and InChIKey.
http://www.inchi.info/

Jmol
Jmol is a Java molecular viewer for three-dimensional chemical structures. It is cross-platform, running on Windows, Mac OS X, and Linux/Unix systems. Features include reading a variety of file types and output from quantum chemistry programs and animation of multi-frame files and computed normal modes from quantum programs.
http://jmol.sourceforge.net

Linux For Chemistry
The most up-to-date Linux software (over 250) for chemistry including molecular modeling, graphics, visualization, molecular and quantum mechanic, dynamic, computational chemistry and some drug discovery, biochemistry and genetics related software.
http://www.redbrick.dcu.ie/~noel/linux4chemistry/

Macs in Chemistry
This site is intended to provide a resource for chemists using Apple Macintosh computers.
http://www.macinchem.fsnet.co.uk