The focus of this category is on software designed for use in chemistry, the field of science that deals with matter at or near the atomic scale, matter being the substance of which all physical objects are made.
Chemistry relates to the properties of matter, and to the transformation and interactions between matter and energy, particularly the interaction of one substance with another, such as a chemical reaction, where a substance is transformed into another. Chemists study atoms and collections of atoms, such as molecules, crystals, or metals.
As with many other of the field of science, there are several specialized areas of chemistry that overlap with other science, like biology, geology, or physics.
There are also several branches of chemistry. Although the field of chemistry can be broken down into twenty or thirty parts, its major disciplines are in analytical chemistry, biochemistry, inorganic chemistry, organic chemistry, physical chemistry, and polymer chemistry.
Chemistry has applications in agriculture and food, astrochemistry, biotechnology, chemical engineering, computational chemistry, cheminformatics, crystallography, dyes, pigments, and inks, forensics, nanochemistry, nuclear, oil and petroleum, paint, pigments, and coatings, personal care, textiles, and water.
The focus of this category, however, is not on the science of chemistry itself, but on software that has been designed specifically for chemists. Software that has been created specifically for teaching or learning chemistry would be more appropriately placed in the appropriate Education & Training section, however.
Recommended Resources
Chemometrics is the scientific field that uses mathematical, statistical, and other methods, employing formal logic. Established in 1998, Applied Chemometrics offers a variety of chemometric software packages, plus short courses on chemometric techniques, process analytical technology (PAT), applied statistics for chemists, and others. The site recommends a list of software packages, from MATLAB and other sources, that can be used in the field, including links.
http://www.chemometrics.com/
Operable in a Linux, Mac, of Windows environment, Avogadro is an advanced molecule editor and visualizer designed for use in computational chemistry, molecular modeling, bioinformatics, materials science, and similar areas. Available as a free and open-source (OpenGL, Qt) program, it is available with source code and documentation. It is extensible through plugin architecture for developers, including rendering, interactive tools, commands, and Python scripts.
https://avogadro.cc/
In business since 2007, iChemLabs develops software tools for chemists, its flagship program being ChemDoodle. Available is ChemDoodle @D, offering 2D chemical drawing, publishing, and informatics, as well as ChemDoodle 3D, offering 3D chemical graphics, animations, and modeling. ChemDoodle Mobile is available for mobile devices, and ChemDoodle Web Components is an HTML5/JavaScript toolkit for chemistry interfaces, graphics, and animations.
https://www.chemdoodle.com/
The CDK is a collection of modular Java libraries designed for processing chemical information, which may be known as Chemoinformatics. The modules are free and open-source, available under the terms of the GNU Lesser General Public License, and are easily integrated with other open-source or in-house projects. The libraries may be freely downloaded from the site, and developers are invited to contribute to the project, which as been ongoing for nearly twenty years.
https://cdk.github.io/
With offices in the United States and the United Kingdom, the company’s flagship product is HSC Chemistry, based on the Microsoft .NET environment, and offering a commercial and a university edition of the software, which may be purchased online. Its twenty-four modules are highlighted, with a description of each, as well as screenshots, as are it twelve databases, all included as standard. User manuals for each module may be downloaded from the site.
http://www.chemistry-software.com/
Available under the terms of the Artistic License v.2, Raster3D is a set of software tools designed to generate high-quality raster images of proteins and other molecules. A gallery of sample images is presented, along with user documentation, an FAQ, release notes, and a changelog. Source codes for its core programs are available, and the Raster3D programs are included in the CCP4 collection of software for macromolecular crystallography. The program is available for Debian/Ubuntu and Mac OS X.
http://skuld.bmsc.washington.edu/raster3d/
Distributed under the terms of the GNU General Public License, XDrawChem is a two-dimensional molecule drawing program for Unix/Linux-type operating systems, including Mac. It differs from ChemDraw and some other molecule-drawing programs in that it can read and write MDL Molfiles. It can also read ChemDraw text and binary files, allowing sharing between the two applications. Its features are listed, along with known bugs, issues, copyrights, and references.
http://www.woodsidelabs.com/chemistry/xdrawchem.php
