| | 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.
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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ChemAxon
ChemAxon is a software company specializing in providing Java based application programming interfaces and end user applications for cheminformatics and life science research.
http://www.chemaxon.com/
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ChemDoodle 3
ChemDoodle is a chemical structure environment with a main focus on 2D graphics and publishing to create media for your structures, reactions and spectra.
http://www.chemdoodle.com/
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Chemis3D
Chemis3D is a Java Applet which renders virtual 3D molecular models within a Web document.
It is specially designed for open interactive molecular visualization on the Internet or via an intranet
http://www.mol3d.com/
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Chemissian
Chemissian is a quantum chemistry software to analyze and
visualize Gamess/Gaussian outputs - plotting molecular orbital energy
level diagrams, CIS/TDDFT-calculated and experimental spectra,
electron density/spin maps; compute contributions of atoms and
molecular fragments to MOs and draw them directly on the MO diagram.
http://www.chemissian.com/
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ChemWriter
ChemWriter is the 2D chemical structure renderer and editor designed for Web applications. Lightweight and feature-rich, ChemWriter is the ideal choice for displaying and creating chemical structures on the Web.
http://metamolecular.com/chemwriter/
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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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iMol
iMol is a free molecular visualization application for Mac OS X operating system. The program is an indispensable tool for chemists and molecular biologists. iMol allows loading molecules using several file formats: PDB, XYZ, MOL2, HIN, CAR, ALC, BIO. The molecules can be saved as PDB, XYZ or BIO files.
http://www.pirx.com/iMol/
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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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Molinspiration Cheminformatic
Molinspiration specializes in the development of cheminformatics software in Java. Molinspiration tools are therefore platform independent and may be run on any PC, Mac, UNIX or LINUX machine. The software is distributed in a form of toolkits, which may be used as stand-alone computational engines, used to power web-based tools, or easily incorporated into larger in-house Java applications.
http://www.molinspiration.com/
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Open Babel
Open Babel is a project designed to pick up where Babel left off, as a cross-platform program and library designed to interconvert between many file formats used in molecular modeling and computational chemistry.
http://openbabel.org/wiki/Main_Page
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OPSIN
OPSIN is a software that allows parsing of systematic IUPAC names and converting them into a full structure representation.
http://opsin.ch.cam.ac.uk/
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Perl Modules for Molecular Chemistry
PerlMol is a collection of Perl modules for chemoinformatics and computational chemistry. It provides objects and methods for representing molecules, atoms, and bonds in Perl; doing substructure matching; and reading and writing files in various formats.
http://www.perlmol.org/
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Protein Explorer
Protein Explorer is free software for visualizing the three-dimensional structures of protein, DNA, and RNA macromolecules, and their interactions and binding of ligands, inhibitors, and drugs. It is arguably the easiest-to-use software of its kind. It is suitable for high school and college students (ages 16 years and older), yet it is also widely used by graduate students and researchers.
http://www.umass.edu/microbio/chime/pe/protexpl/frntdoor.htm
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