Computational Chemistry

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. This project offers a flexible rendering engine and a powerful plugin architecture. The main concept behind Avogadro...

cclib is a Python library for parsing and interpreting the results of computational chemistry packages. Among other data, cclib extracts coordinates, atomic orbital information, molecular orbital information, information on vibrational modes, and the results of a TD-DFT calculation. cclib...

Gabedit is a Graphical User Interface to Gamess-US, Gaussian, Molcas, Molpro, MPQC and Q-Chem computational chemistry packages.Gabedit includes graphical facilities for generating keywords and options, molecule specifications and their input sections for even the most advanced calculation...


Platforms: *nix, C/C++, BSD

The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java.


Platforms: *nix

The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java.


Platforms: Windows, Mac, Linux

Vigyaan is an electronic workbench for bioinformatics, computational biology and computational chemistry. It has been designed to meet the needs of both beginners and experts. VigyaanCD is a live Linux CD containing all the required software to boot the computer with ready to use modeling...


Platforms: *nix

ccwatcher monitors the progress of computational chemistry calculations during runtime. It has both a GUI and a 'Command Line Interface' to which it parses important output and plots SCF energies. Avogadro plugin capability is planned.


Platforms: Windows, Mac, Linux

PerlMol is a collection of Perl modules for chemoinformatics and computational chemistry with the philosophy that 'simple things should be simple'. It should be possible to write one-liners that use this toolkit to do meaningful 'molecular munging'.


Platforms: Windows, Mac, Linux

The CCP1GUI project aims to develop a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry codes.


Platforms: Windows, Mac, Linux

Viewmol is a graphical front end for computational chemistry programs. It is able to graphically aid in the generation of molecular structures for computations and to visualize their results.


Platforms: Mac, BSD, Linux

MacMolPlt is a Chemistry visualization tool that can be used to build molecules with an integrated graphical model builder, create input files for the GAMESS computational chemistry program, and then visualize the results of computational chemistry runs. Features include a high-quality 3D...


Platforms: Mac

Avogadro is an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture. Cross-Platform: Molecular...


Platforms: *nix

GDIS is a scientific visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures. It is in development, but is nonetheless quite functional. It has the following features: * Support for many common file formats (CIF, PDB, XTL, XYZ, and many...


Platforms: *nix, C/C++, BSD

AbstractStochastic timing machinery (STM) is a diagram-oriented parallel programming language. Examples in electrical engineering, chemistry, game theory, and physics lead to associated ordinary and stochastic differential and partial differential equations. We od¬TCdeer an abstract...


Platforms: Matlab

CHEMIX School is an educational tool for learning chemistry. It is geared toward college-level chemistry, but is also appropriate for high-school students, chemists, and teachers. It is equipped with a periodic table containing physical properties for all stable isotopes including more than 2500...


Platforms: Windows

Chemistry::SQL is an access database functions module. SYNOPSIS use strict; use Chemistry::SQL; use Chemistry::Artificial::SQL; my $db_name = $ARGV[0]; my $file = $ARGV[1]; my $db1 = Chemistry::SQL::new(db_host=>"127.0.0.1",db_user=>"root",db_port=>"3306",db_pwd=>"",...


Platforms: *nix

Chemistry::Artificial::Graphics is a graphic plot for artificial with database support. SYNOPSIS use strict; use Chemistry::SQL; use Chemistry::Artificial::Graphics; my $dbname = $ARGV[0]; my $chaname = $ARGV[1]; my $file = $ARGV[2]; my $mode = $ARGV[3]; if (scalar(@ARGV)!=4) {...


Platforms: *nix

Chemistry::Mol is a molecule object toolkit. SYNOPSIS use Chemistry::Mol; $mol = Chemistry::Mol->new(id => "mol_id", name => "my molecule"); $c = $mol->new_atom(symbol => "C", coords => [0,0,0]); $o = $mol->new_atom(symbol => "O", coords => [0,0,1.23]); $mol->new_bond(atoms => [$c, $o],...


Platforms: *nix

The Chemistry Development Kit (CDK) is a Java library for structural chemo- and bioinformatics.


Platforms: Windows, Java,

This popular Physical Chemistry text book is now available in electronic format. We have preserved much of the material of the former hard copy editions, making changes to improve understanding of the concepts in addition to including some of the recent discoveries in physical chemistry. Many...


Platforms: Windows