121 projects tagged "Chemistry"

No download Website Updated 16 Feb 2007 chemicalInventory

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Pop 21.56
Vit 2.43

chemicalInventory is an intelligent tool for managing chemical inventories. You can find chemicals via substructure or text searches, manage container and shelf locations, check containers in and out, or transfer containers between users.

No download Website Updated 11 Jan 2006 PyDespike

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Pop 9.22
Vit 1.00

PyDespike is a graphical cross-platform program for despiking Raman and other spectroscopic data. It supports multiple data scans per file, graph zooming, and an easy, graphical mechanism for removing anomalous spikes due to background noise in Raman data.

Download Website Updated 28 Jan 2007 PyMOlyze

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Pop 25.40
Vit 2.13

PyMOlyze is a graphical program for analyzing the results of quantum chemistry (DFT) calculations. The following analyses are available for user-defined molecular fragments: Mulliken Population Analysis (MPA), C-squared Population Analysis (SCPA), Overlap Population Analysis, and Mayer's Bond orders. Supported QM packages include Gaussian, ADF, GAMESS (US), GAMESS (UK), and PCGAMESS.

Download Website Updated 08 May 2014 Gnome Chemistry Utils

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Pop 369.96
Vit 79.14

The Gnome Chemistry Utils includes the following programs: a 2D chemical editor (GChemPaint), a chemical calculator (computes raw formule, molar weight, mass composition, and isotopic pattern), a 3D molecule viewer using OpenGL to display molecular models, a crystal structure viewer and editor, a spectrum viewer, and a periodic table of the elements.

No download Website Updated 07 Mar 2006 lazar

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Pop 18.81
Vit 54.81

lazar (Lazy-Structure-Activity Relationships) is a tool for the prediction of toxic activities of chemical structures. lazar derives predictions from databases with experimental toxicity data. It searches in these databases for compounds with similar structures and calculates the prediction from their measured activities.

Download Website Updated 13 Mar 2006 EPeriodic

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Pop 15.68
Vit 1.00

EPeriodic is an electronic periodic table. You can read the properties of each element in the table with a single click.

Download Website Updated 07 Jun 2007 octopus TDDFT

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Pop 48.08
Vit 1.53

octopus is a program aimed at the ab initio virtual experimentation on a hopefully ever increasing range of systems types. Electrons are describe quantum-mechanically within the Density-Functional Theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the Pseudopotential approximation.

Download Website Updated 12 Apr 2006 Spherical Harmonics Generator

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Pop 23.35
Vit 1.73

Spherical Harmonics Generator provides an OpenGL-based interface to spherical harmonics. It is a useful visualization tool in chemistry and physics courses, especially when explaining orbitals and wave function components. Models are fully zoomable and dragable. Parameters can be chosen from a menu at runtime.

Download Website Updated 05 May 2006 Hybridized Orbital Preview

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Pop 10.68
Vit 1.00

Hybridized Orbital Preview (HOPV) is an OpenGL based application that traces selected wave functions and plots electron clouds in 3D space. Rendered models can be rotated and zoomed.

Download Website Updated 03 Feb 2007 Bioclipse

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Pop 44.99
Vit 2.77

Bioclipse is a rich-client platform chemistry and biology workbench. It provides access to many open source bioinformatics and chemoinformatics toolkits and has plugins for the Chemistry Development Kit, JChemPaint, Jmol, and BioJava.

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openAviToGif

A video to GIF converter.

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Project Spotlight

libcap-ng

An alternate POSIX capabilities library.