Chemistry: Software

Students, teachers and researchers in an academic settings can—at no charge—download BIOVIA Draw for rapidly drawing chemical structures and chemically intelligent queries.

A drawing package that allows you to draw chemical structures including organics, organometallics, polymers, and Markush structures. It also includes features such as calculation of molecular properties (e.g., molecular weight, density, molar refractivity etc.), 2D and 3D structure cleaning and viewing, functionality for naming structures (fewer than 50 atoms and 3 rings), and prediction of logP.

A Free and open-source collection of programs used to set up, run, and analyze molecular simulations. Described in this open access journal article: https://pubs.acs.org/doi/epdf/10.1021/acs.jcim.3c01153

A trial is available for free.

The Chemistry Add-in for Word makes it easier to insert and modify chemical information, such as labels, formulas, and 2-D depictions, within Microsoft Office Word. Additionally, it enables the creation of inline "chemical zones," the rendering of print-ready visual depictions of chemical structures, and the ability to store and expose chemical information in a semantically rich manner.

This web page assembled by Chuck Huber at the University of California, Santa Barbara, lists companies supplying both free chemistry software and software you can purchase.

A molecular visualization program.

These products, which are not free: Accelrys (Biovia) Draw, ChemBioDraw (ChemDraw), DrawIt, ChemSketch, ChemDoodle and
Chemistry 4-D Draw are discussed and compared. Other chemical drawing programs are briefly mentioned.

JSDraw enables you to display and draw chemical structures in web pages. It is free to academic users.

Free applications, for students and faculty, for structure drawing, reports, NMR processing, IR and Raman spectral analysis and other useful tools.

This structure drawing software from ChemAxon is free for desktop use. It also generates IUPAC names from structures.

An online drug discovery platform. Some of their molecular docking software is free.

Packing Optimization for Molecular Dynamics Simulations is free software for creating initial points for molecular dynamics simulations by packing molecules in defined regions of space.

A chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.

Provides convenience functions and classes that make it simpler to use the Open Babel libraries.

Allows you to present publication quality 2D and 3D graphics and animations for chemical structures, reactions and spectra.

Create dynamic illustrations of the inner molecular structure of viruses and living cells.