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A collection of links to WWW resources related to computing and software
(commercial and non-commercial) for chemistry. This includes chemical
engineering software, visualization software, chemical database software and
specialized types of chemical software. Feel free to submit links for inclusion.
ACD Labs
Advanced Chemistry Development Inc. provides a wide set of
desktop and on-line software for chemists and educators: NMR,
IR, UV, Mass Spectroscopy, Drawing and Modelling,
Chromatography, Naming, Physico-Chemical Properties
Calculation, comprehensive databases and predictions.
http://www.acdlabs.com/
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CACTVS Chemoinformatics Toolkit
CACTVS is a distributed client/server system for the
computation, management, analysis and visualisation of
chemical information.
http://www.xemistry.com/academic
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CambridgeSoft
CambridgeSoft Corporation is the leading supplier of
Internet browser and web server based life science desktop
software, enterprise solutions, chemical databases and
consulting services to the biotechnology, pharmaceutical,
and chemical industries.
http://www.cambridgesoft.com/
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Chemical Drawing Programs Review
Comparison of chemical drawing programs - ISIS/Draw,
ChemDraw, DrawIt (ChemWindow), ChemSketch, Chemistry 4-D
Draw, WinPLT, MarvinSketch, etc.
http://dragon.klte.hu/~gundat/rajzprogramok/dprog.html
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Chemical Information and Reaction Assistant
CIARA is a program that stores chemical information and
assists in planning chemical reactions. It eliminates much
of the tedious and time consuming work of calculating data
such as molecular weights, moles, reactant amounts, percent
yields, etc. A minimum amount of information is entered and
CIARA does the rest. CIARA also is a database program so
records can be stored and searched.
http://www.vogelscientific.com/ciara.htm
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Cheminformatics.org
Collection of links to cheminformatics programs and QSAR
datasets (with structures) in about 90 cheminformatics and
CADD categories, with some similarity searching tools.
http://cheminformatics.org
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DEREK for Windows
DEREK for Windows is a rule-based expert system that
predicts the toxicological hazard of chemicals based on an
analysis of their molecular structure. The software uses
structure activity relationships (SAR or structural alerts)
and gives some consideration to physicochemical properties
to derive its predictions. All outcomes are peer reviewed by
expert toxicologists and are supported by literature
references. Alerts cover a wide range of toxicological end
points, including carcinogenicity, mutagenicity, and skin
sensitisation.
http://www.chem.leeds.ac.uk/luk/derek/
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Elsevier MDL
Elsevier MDL provides informatics, database, workflow and
decision support solutions that accelerate the discovery and
development of successful new drugs by improving the speed
and quality of scientists??? decision making.
http://www.mdl.com/
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GIF Creator for Chemical Structures
Computer-generated GIF and PNG images of chemical structures
for WWW pages etc. from your 2D or 3D input files.
Forms-based interface, automatic generation of 2D display
coordinates for structures without them.
http://cactus.nci.nih.gov/services/gifcreator/
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GLARE
GLARE is a library and a free software for product based
optimization of reagent lists in the context of a chemical
combinatorial library design. Large virtual combinatorial
libraries containing 10^12 products have been optimized
within a second.
http://glare.sourceforge.net
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Hyleos: Free Chemistry Software
Free Windows software for working with MDL SDF files and
molfiles. Includes descriptors calculation like TPSA,
molecular weight, HBd and HBa.
http://www.hyleos.net/index.php
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InChI.info
This web site dedicated to the International Chemical
Identifier aka InChI. On this page you can find information
about this new chemical identifier, links to various InChI
and InChIKey enabled software and online tool for conversion
from and to InChI and InChIKey.
http://www.inchi.info/
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Jmol
Jmol is a Java molecular viewer for three-dimensional
chemical structures. It is cross-platform, running on
Windows, Mac OS X, and Linux/Unix systems. Features include
reading a variety of file types and output from quantum
chemistry programs and animation of multi-frame files and
computed normal modes from quantum programs.
http://jmol.sourceforge.net
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Linux For Chemistry
The most up-to-date Linux software (over 250) for chemistry
including molecular modeling, graphics, visualization,
molecular and quantum mechanic, dynamic, computational
chemistry and some drug discovery, biochemistry and genetics
related software.
http://www.redbrick.dcu.ie/~noel/linux4chemistry/
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Macs in Chemistry
This site is intended to provide a resource for chemists
using Apple Macintosh computers.
http://www.macinchem.fsnet.co.uk |
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