RSS 121 projects tagged "Chemistry"

Download Website Updated 19 May 2006 Brabosphere

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Pop 28.98
Vit 1.00

Brabosphere is a program for the 3D visualization of molecular systems and their properties. Its name is derived from the quantum mechanical program package BRABO, for which it acts as a graphical frontend. It can also be used for the analysis and visualization of the data resulting from this type of calculation, so results from some other quantum mechanical applications will also be accepted.

Download Website Updated 08 Feb 2014 cclib

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Pop 61.97
Vit 2.86

cclib is a Python library for parsing and interpreting the results of computational chemistry packages. It currently parses output files from ADF, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, and PC GAMESS. 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 also provides some calculation methods for interpreting some electronic properties of molecules using analyses such as Mulliken population analysis, overlap population analysis, and calculation of Mayer's bond orders.

Download Website Updated 04 Oct 2009 fsc2

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Pop 52.06
Vit 6.28

fsc2 is a program for controlling spectrometers. Experiments are done by interpretation of scripts written in a simple language, EDL. Devices are handled via modules in order to allow easy integration of new devices. More than 50 devices are supported, connected via serial port, GPIB, LAN, or USB as well as data acquisition cards, etc. The state of an experiment can be remotely monitored via a built-in Web server.

Download Website Updated 21 Dec 2006 QuteMol

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Pop 31.84
Vit 2.03

QuteMol is an interactive, high-quality molecular visualization system. QuteMol exploits the capabilites of current GPUs through OpenGL shaders to offer an array of innovative visual effects. QuteMol visualization techniques are aimed at improving clarity and an easier understanding of the 3D shape and structure of large molecules or complex proteins.

No download Website Updated 30 Apr 2010 Debyer

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Pop 32.68
Vit 1.00

Debyer takes a file with atom positions as input and can output X-ray and neutron diffraction patterns, the total scattering structure function, the pair distribution function (PDF), and related functions (RDF, reduced PDF). It can be used for comparison of molecular dynamics simulations or other models of atomistic structure of the material with X-ray and neutron powder diffraction experiments. The parallel version uses the MPI library.

Download Website Updated 22 Nov 2006 labTimer

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Pop 32.17
Vit 1.00

labTimer is a set of timer suited to black and white film processing. At the moment, the program can follow a basic sequence of development, fixing, and washing, with nice countdowns and reminders.

Download Website Updated 30 Sep 2007 gElemental

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Pop 67.56
Vit 2.81

gElemental is a periodic table viewer that provides detailed information on the chemical elements. It offers a broad, up-to-date data set, thematic coloring, a sortable list view, and a shared library and Python binding. It was originally based on GPeriodic.

Download Website Updated 29 May 2008 extrema

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Pop 60.12
Vit 5.23

Extrema, originally developed in the fields of nuclear and particle physics, is a powerful visualization and data analysis tool that enables researchers to quickly distill their large, complex data sets into meaningful information. Its flexibility, sophistication, and power allow you to easily develop your own commands and create highly customized graphs.

No download Website Updated 16 Jan 2007 ObjCryst/Fox

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Pop 53.80
Vit 51.46

The FOX (Free Objects for Crystallography) program is made for determining crystal structure ab initio from diffraction data (mostly powder diffraction). It is built on an object-oriented crystallographic computing library called ObjCryst++. FOX features a graphical interface, including a 3D OpenGL display of the crystal structure. It provides a versatile description of the crystal structures (such as atoms, molecules, and polyhedra). Special positions and overlapping atoms are automatically handled without any a priori knowledge.

Download Website Updated 04 Feb 2007 chemical-mime-data

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Pop 13.45
Vit 1.42

The chemical-mime-data package is a collection of data files to add support for various chemical MIME types on Linux/Unix desktops, such as KDE and GNOME. Chemical MIME types were proposed in 1995, though it seems they have never been registered with IANA. But they are widely used, and the project's aim is to support these important but unofficial MIME types. Initial data was taken from "The Chemical MIME Home Page" of Henry Rzepa.

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Mover

An encrypted mail system.

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TOMUSS

An interactive Web spreadsheet allowing concurrent table editing.