121 projects tagged "Chemistry"

No download Website Updated 28 Apr 2014 Fityk

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Pop 490.49
Vit 82.38

Fityk is nonlinear curve-fitting and data analysis software. It allows data visualization, separation of overlapping peaks, and least squares fitting using standard Levenberg-Marquardt algorithm, a genetic algorithm, or Nelder-Mead simplex method. It knows about many functions (mostly bell-shaped, like Gaussian, Loretzian, Pearson 7, Voigt, Pseudo-Voigt, and Doniach-Sunjic) and user-defined functions can be easily added. It also enables background subtracting, data calibration, and task automation with a simple script language. It is mainly used to analyze powder diffraction patterns, chromatography, photoluminescence, infrared, and Raman spectroscopy, but it can be used to fit analytical functions to any kind of data.

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.

Download Website Updated 06 Jan 2002 S2000

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Pop 10.77
Vit 67.27

S2000 is a Linux driver for the OceanOptics Spectrometer S2000 in combination with the ADC500 A/D Converter. Some users reported that it also works with the PC2000 or ADC1000.

No download Website Updated 07 Mar 2014 GAMGI

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Pop 325.72
Vit 62.36

GAMGI (General Atomistic Modelling Graphic Interface) is a program to build, view, and analyze atomic strucures such as molecules, crystals, glasses, liquids, etc. It aims to be useful for: the scientific community working in Atomistic Modelling that needs a graphic interface to build input data and to view and analyse output data, calculated with Ab-Initio and Molecular Mechanics programs; the scientific community at large studying chemistry, physics, materials science, geology, etc., that needs a graphic interface to view and analyse atomic structural information and to prepare images for presentations in classes and seminars; teaching chemistry and physics in secondary schools and universities; science promotion in schools, exhibitions and science museums.

Download No website Updated 24 Aug 2004 pyPeriod

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Pop 19.21
Vit 59.70

pyPeriod is a periodic table of elements. A wxPython and a Tkinter GUI are included. It enables calculation of molecular masses and shows data for every element.

No download Website Updated 02 Dec 2004 GROMACS

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Pop 31.62
Vit 58.85

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers.

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.

No download Website Updated 16 Jan 2007 ObjCryst/Fox

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Pop 56.52
Vit 51.85

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.

No download Website Updated 24 Feb 2007 APBS

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Pop 23.62
Vit 51.48

APBS is a software package for the numerical solution of the Poisson-Boltzmann equation (PBE), one of the most popular continuum models for describing electrostatic interactions between molecular solutes in salty, aqueous media. Continuum electrostatics plays an important role in several areas of biomolecular simulation, including simulation of diffusional processes to determine ligand-protein and protein-protein binding kinetics, implicit solvent molecular dynamics of biomolecules, solvation and binding energy calculations to determine ligand-protein and protein-protein equilibrium binding constants and aid in rational drug design, and biomolecular titration studies.

No download Website Updated 24 Feb 2007 PDB2PQR

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Pop 13.42
Vit 51.48

PDB2PQR is a Python software package that automates many of the common tasks of preparing structures for continuum electrostatics calculations, providing a platform-independent utility for converting protein files in PDB format to PQR format. These tasks include adding a limited number of missing heavy atoms to biomolecular structures, determining side-chain pKas, placing missing hydrogens, optimizing the protein for favorable hydrogen bonding, assigning charge and radius parameters from a variety of force fields.

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openAviToGif

A video to GIF converter.

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libcap-ng

An alternate POSIX capabilities library.