Software tools for chemistry
There are many software that are helpful for the amateur chemist, some professional, others more accessible.
- 1 Software written by Sciencemadness users
- 2 Free software
- 3 Proprietary software
- 4 Libraries
- 5 Application software
- 6 References
Software written by Sciencemadness users
Written by SM user Baphomet, it's supposed to be an electronic lab inventory. Two versions, 22.214.171.124 and 126.96.36.199 were released. However, it tends to display errors when used. The software hasn't been updated or fixed by its creator, who hasn't been online since 2011.
SciOSA is a multipurpose scientific assistant program, with a built in scripting language, complex math functions, and more importantly, chemistry (and astronomy) functions, most based on the Open Babel Library. It allows for the generation of 3D coordinates of a molecule from SMILES code, the calculation of Phenol centers from carbon coordinates, the calculation of centers of gravity of molecules, and science-based note-taking. Made by Peppertree Labs, which is headed by The Volatile Chemist. It can be obtained from Peppertree Lab's website: http://ptp.x10.mx/SciOSA.htm It is no longer updated, but assistance will be given for its application.
Avogadro is a molecular editor, designed for cross-platform use in computational chemistry.
BKChem is a free chemical drawing program. It was conceived and written by Beda Kosata and was maintained by Reinis Danne until 2010. BKChem is written in Python. Last version was 13.0.
CAMEO software suite
The CAMEO software suite is a system of software applications, used to project, plan for and respond to chemical emergencies, such as chemical spills, BLEVE, etc.
The CAMEO Chemicals can be used to search for datasheets for various chemicals.
ALOHA is useful for projecting the effects of chemical accidents, and allows the display of its effects in Google Earth.
You can download it here.
Created by Joshua F. Madison (Josh Madison), this is a very easy and simple to use mathematical converter. It allows conversion of 22 units from mathematics, physics and chemistry, useful for quick calculus.
It can be download for free here.
Chemsketch is a software that allows the drawing of chemical structures, such as inorganic, organic, organometallic, polymers, etc.
Jmol is a free open-source Java viewer for chemical structures in 3D, and does not require 3D acceleration plugins. Jmol returns a 3D representation of a molecule that may be used as a teaching tool, or for research e.g. in chemistry and biochemistry. It is compatible with Windows, Mac OS X, Linux and Unix systems.
Chemical structures. Requires registration to download, though BugMeNot has working accounts.
Download link: https://www.chemaxon.com/download/marvin-suite/
Open Babel GUI
Open Babel GUI is a program used to convert files using the Open Babel libraries. It can be gotten from the Open Babel website.
XDrawChem is a free software program used for drawing chemical structural formulas, available for Mac OS and Unix. In Windows this program is called WinDrawChem.
It can be downloaded from here.
Yenka is a suite of educational software products that allows students to simulate many scientific experiments, create mathematical models, physics experiments, design electronic circuits, inorganic chemical reactions, electrochemistry, etc.
Chem 3D Pro is a CambridgeSoft (now part of PerkinElmer) desktop modelling soft. It is part of the ChemOffice suite of programs. It allows drawing of chemical structures, 3D structure visualization, presents molecular properties, such as molecular mass, name.
ChemBio 3D is a CambridgeSoft molecular editor, part of the ChemOffice suite of programs. Its capablities are similar to Chem3D Pro.
Chemdraw is a molecular editor, useful for creating chemical structures, NMR spectrum simulation, etc.
SolidEdge is a CAD solid modeling software, useful for creating 3D structures, such as objects, machines, chemical installations. It is capable of modelling the flow of various fluids through the said installation.
Libraries are pieces of code, usually open-source, that allow for advanced functionality within a programming language. Chemistry related libraries usually assist with chemical analysis and plotting of molecules graphically.
Open Babel (Not the Open Babel GUI) is a highly sophisticated library allowing for spectrophore calculation for molecules, chiral center locating, modeling of molecules, fingerprinting of molecules and conversion of chemical data files. It is compatible with most mainstream languages. For assistance using it, contact The Volatile Chemist, or the programmer of Open Babel.
Currently only available for iOS devices, this app allows you to calculate molar mass, balances reactions, does stoichiometry, and more.
Displays general reactions and products for some compounds. Quite incomplete, though still useful for general reactions.
Available for Android, it features simple properties of various compounds, such as formula, molar mass, mass and mole percent, solubility in water and general info of elements.
Displays general information about periodic table, compound properties, solubility chart, NMR basics, organic compounds structure names, etc. Unfortunately, the full app features are only available in the pro version.
A useful app which shows the general synthesis of various classes of organic compounds, as well as a glossary of abbreviations for organic compounds. The access all of its features, you will need to purchase the full version.
Contains general properties for all chemical elements, though the element images aren't all accurate.