Egocentric Molecules

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...

The global smash hit, all-purpose chemical drawing and graphics software. Use templates or free-hand, click and draw molecules, ions, stereobonds, text, polygons, arrows, etc. Automatic calculation of MW and formula. See estimates of density, refractive index, molar volume, etc. Now you can...

Egonet is a program for the collection and analysis of egocentric network data. It helps you create the questionnaire, collect data, and provide general global network measures and data matrixes that can be used for further analysis by other software.


Platforms: Mac

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

How well can you visualize the 3D structure of the DNA molecule? Can you spot erroneous depictions of DNA as a left-handed double helix? If you're not satisfied with your level of understanding of DNA structure or would like to have at your fingertips an instant memory refresher for which...


Platforms: Mac

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

Gene Studio is a free tool for modelling of DNA manipulation. It will allow to work with vectors, to design primers, to clone molecules and provide user friendly intewrface.


Platforms: Mac

The Atomic Dashboard The Atomic Dashboard is an interactive chemistry resource and learning tool developed by Bitwixt Software Systems. Used by educators, students, scientists, and the simply curious, The Atomic Dashboard features an interactive periodic table that lets you explore the chemical...


Platforms: Mac

PyMOL is a Python-enhanced molecular graphics tool. It excels at 3D visualization of proteins, small molecules, density, surfaces, and trajectories. It also includes molecular editing, ray tracing, and movies. Open Source PyMOL is free to everyone!


Platforms: Windows, Mac, BSD, Solaris, Linux

Atomic Puzzle is an interesting puzzle game for free. Your task in this nice original puzzler is to remove atoms in the right order and predicting the merging of the molecules so that there's none left at the end of each level. Remove all the balls from the screen by "crashing" them into each...


Platforms: Windows

Although a large number of tools for the three-dimensional visualization of molecular structures exists, it often proved convenient to tailor a visualization tool specifically for a certain purpose. In BALL, we chose two complementary approaches. First, we wanted to give the user the full...


Platforms: Mac

The Chemical Structures Project is a set of 3D structures of molecules in CML format. Each file contains also some physical properties, which can be access using a web browser or a CML file reader.


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

This program is an unique combination of two other programs - screensaver and desktop wallpaper generator. Wallpaper generator creates custom Desktop Wallpapers for your PC every time when Windows starts. Real 3D models of biological molecules in random position are shown on wallpaper image. The...


Platforms: Windows

Molsketch is a 2D molecular editing tool. Its goal is to help you draw molecules quick and easily. Of course you're creation can be exported afterwards in high quality in a number of vector and bitmap formats.


Platforms: *nix

An editor for small organic molecules, written in C using gtk+. It can read and write SMILES and cml and can save to dia's file format. It is suitable for creating chemical molecule diagrams for lower level chemistry/ochem lab reports.


Platforms: Windows, Mac, Linux

The Mole Package contains 3 mfiles and 1 matfile. molecules2 calculates molecular masses pertable provides data on the elements sym2an converts a chemical symbol to a valid atomic number (useful for molecules2 and pertable). atoms contains atomic number data.


Platforms: Matlab

Few days ago the new version of leeenux was released. Despite the fact I was really happy with the old version (2.0), I have decided to spend part of the belgian rainy easter testing the new version on my 701. With respect version 2.0, the main differences are: New kernel, new UNR menu,...


Platforms: *nix

Explore what makes a reaction happen by colliding atoms and molecules. Design experiments with different reactions, concentrations, and temperatures. When are reactions reversible? What affects the rate of a reaction?


Platforms: Mac

In this submission we present the code of the Replacement Method (RM) [1-4] and Enhanced Replacement Method (ERM)[5], that were proposed some time ago by our group. Both methods produce linear regression QSPR-QSAR models that are quite close the FS (full search) ones with much less computational...


Platforms: Matlab