A collection of links to WWW resources related to computing and software (commercial and non-commercial) for chemistry. This includes chemical engineering software, visualization software, chemical database software and specialized types of chemical software. Feel free to submit links for inclusion.
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.
CACTVS Chemoinformatics Toolkit
CACTVS is a distributed client/server system for the computation, management, analysis and visualisation of chemical information.
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.
ChemAxon is a software company specializing in providing Java based application programming interfaces and end user applications for cheminformatics and life science research.
ChemDoodle is a chemical structure environment with a main focus on 2D graphics and publishing to create media for your structures, reactions and spectra.
Chemical Drawing Programs Review
Comparison of chemical drawing programs - ISIS/Draw, ChemDraw, DrawIt (ChemWindow), ChemSketch, Chemistry 4-D Draw, WinPLT, MarvinSketch, etc.
Chemis3D is a Java Applet which renders virtual 3D molecular models within a Web document.
It is specially designed for open interactive molecular visualization on the Internet or via an intranet
Chemissian is a quantum chemistry software to analyze and
visualize Gamess/Gaussian outputs - plotting molecular orbital energy
level diagrams, CIS/TDDFT-calculated and experimental spectra,
electron density/spin maps; compute contributions of atoms and
molecular fragments to MOs and draw them directly on the MO diagram.
ChemWriter is the 2D chemical structure renderer and editor designed for Web applications. Lightweight and feature-rich, ChemWriter is the ideal choice for displaying and creating chemical structures on the Web.
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.
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.
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.
iMol is a free molecular visualization application for Mac OS X operating system. The program is an indispensable tool for chemists and molecular biologists. iMol allows loading molecules using several file formats: PDB, XYZ, MOL2, HIN, CAR, ALC, BIO. The molecules can be saved as PDB, XYZ or BIO files.
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.
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.