Computational Chemistry Tool

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

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... Platforms: *nix

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... Platforms: *nix

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

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

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

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

The most important tool when it comes to solving any chemistry problem is the Periodic Table, that orders and classifies each of the elements depending on its properties and characteristics. If you are looking for a Periodic Table for your PC, one of the best options available is, without any... Platforms: Mac

The most important tool when it comes to solving any chemistry problem is the Periodic Table, that orders and classifies each of the elements depending on its properties and characteristics. If you are looking for a Periodic Table for your PC, one of the best options available is, without any... Platforms: Windows

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

XDrawChem is a two-dimensional molecule drawing program. It is similar in functionality to other molecule drawing programs such as ChemDraw (TM, CambridgeSoft). It can read and write MDL Molfiles, and read ChemDraw text and binary files, to allow sharing between XDrawChem and other chemistry... Platforms: Windows, Mac, *nix, C/C++, BSD Solaris

Open Babel is 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. * Ready-to-use... Platforms: Windows, Mac, *nix, C/C++, BSD

MayaChemTools is a collection of command line Perl scripts to work with SD files, CSV/TSV text files, Sequence/Alignments files, PDB files, and databases: - splitting, joining, merging, and sorting SD and text files; merging text files into SD files; splitting SD files into MDL MOL files; -... Platforms: Windows, Mac, *nix, Perl, BSD Solaris

The Python Macromolecular Library (mmLib) is a software toolkit and library of routines for the analysis and manipulation of macromolecular structural models, implemented in the Python programming language. It is accessed via a layered, object-oriented application programming interface, and... Platforms: Windows, Mac, *nix, Python, BSD Solaris

Quantum Chemistry Import Tool is a django application that parses the output file of quantum chemistry software as NWChem, Octopus, Gaussian, etc. The result can be saved in relational database. Platforms: Windows, Mac, Linux