LibGuides: Chemistry: Software

Software for Chemistry

Only free chemistry related software is listed here. Software that you need to purchase is not included.

CUNY students, faculty, and staff can readily obtain via the CUNY EMALL free or discounted software from Microsoft, McAfee, and Maplesoft, and the chemistry related CambridgeSoft. Log on to https://www.cuny.edu/about/administration/offices/cis/technology-services/
A similar site is: https://www.cuny.edu/about/administration/offices/cis/technology-services/cuny-site-licenses/software-and-vendor-information/

The CUNY Virtual Desktop http://www2.cuny.edu/about/administration/offices/cis/virtual-desktop/ provides remote access for all CUNY students and faculty to select academic software applications including Mathmatica, Matlab, Maplesoft, SPSS, and SAS.

Microsoft Office 365 ProPlus (For Faculty and Staff)

The City University of New York is providing Microsoft Office 365 ProPlus to all active faculty and staff at no cost via the Microsoft Office in Education program. Each active employee of the University may install this suite of productivity software on up to 15 personal devices, including desktops and laptops, tablets, and smart phones. This free version includes widely used Microsoft applications, such as Word, Excel, PowerPoint, and Outlook.
The Office 365 ProPlus license remains active until you leave the University. At that point, you’ll be prompted to pay a license fee to Microsoft or stop using Microsoft Office.
To download Microsoft Office 365 ProPlus for free please log in via the CUNY Web Applications Login page: www.cuny.edu/officeproplus

Biovia Draw
Students, teachers and researchers in an academic settings can—at no charge—download BIOVIA Draw for rapidly drawing chemical structures and chemically intelligent queries.
ACD/ChemSketch Freeware
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.
Chemdraw JS
Some parts of the larger Chemdraw molecular editor are free.
Chemistry Add-in for Word
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.
Chemical Software Suppliers
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.
ChimeraX
A molecular visualization program.
Comparison of Chemical Drawing Programs
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
JSDraw enables you to display and draw chemical structures in web pages. It is free to academic users.
KnowItAll Informatics System
Free applications, for students and faculty, for structure drawing, reports, NMR processing, IR and Raman spectral analysis and other useful tools.
MarvinSketch
This structure drawing software from ChemAxon is free for desktop use. It also generates IUPAC names from structures.
Mcule
An online drug discovery platform. Some of their molecular docking software is free.
Packmol
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.
Open Babel: The Open Source Chemistry Toolbox
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.
Pybel
Provides convenience functions and classes that make it simpler to use the Open Babel libraries.
ChemDoodle
Allows you to present publication quality 2D and 3D graphics and animations for chemical structures, reactions and spectra.
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While this page is limited only to free software, I am including ChemDoodle here because this versatile software suite for drawing chemical structure diagrams is inexpensive. In addition, among its features it the ability to calculate spectra, convert files from other programs, and illustrate glassware and equipment setups.
CellPAINT
Create dynamic illustrations of the inner molecular structure of viruses and living cells.

Reference Librarian: Science/Engineering Library

Philip Barnett

Contact:

Science/Engineering Library
Room J-29, Marskak Science Building
City College of New York
Convent Ave. & 138 St.
New York, NY 10031
212-650-8243
Email me at: pbsci@ccny.cuny.edu

Subjects: Chemistry, Civil Engineering, Earth and Atmospheric Sciences, Jewish Studies, Mechanical Engineering, Science and Technology