Difference between revisions of "Software tools for chemistry"

Revision as of 16:36, 27 November 2015

There are many software that are helpful for the amateur chemist, some professional, others more accessible.

Software written by Sciencemadness users

SciOSA

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 It can be obtained from Peppertree Lab's website: http://ptp.x10.mx/SciOSA.htm It is no longer updated, but assistance will be given for its application.

Free software

Avogadro

Avogadro is a molecular editor, designed for cross-platform use in computational chemistry.

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.

Chemsketch

Chemsketch is a software that allows the drawing of chemical structures, such as inorganic, organic, organometallic, polymers, etc.

Jmol

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.

MarvinBeans

Chemical structures. Requires registration to download, though BugMeNot has working accounts.

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

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.

Yenka

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.

Proprietary software

ChemOffice

Chem3D Pro

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

ChemBio 3D is a CambridgeSoft molecular editor, part of the ChemOffice suite of programs. Its capablities are similar to Chem3D Pro.

ChemDraw

Chemdraw is a molecular editor, useful for creating chemical structures, NMR spectrum simulation, etc.

SolidEdge

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

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

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.

References

Relevant Sciencemadness threads