121 projects tagged "Chemistry"

Download No website Updated 10 Jul 2009 Chemical Structures

Pop 25.30
Vit 1.61

The Chemical Structures project aims to provide a complete set of 3D molecular structures in CML format. As CML format permits structural data and many properties to be included, each file also contains additional information, like molecular weight, boiling point, melting point, or InChI code. Data can be explored with a CML-aware software, like Jmol, or by using a Web browser.

No download Website Updated 28 Mar 2008 Zeobuilder

Pop 24.90
Vit 1.42

Zeobuilder is a user-friendly GUI toolkit for the construction of advanced molecular models. It is extensible via a plugin framework and contains several advanced tools for building, aligning, manipulating, and analyzing molecular structures. It describes a molecular model with a hierarchical data-structure of reference frames. This facilitates operations on models at different levels of detail.

Download Website Updated 25 Jan 2014 xylib

Pop 86.95
Vit 14.20

xylib is a portable C++ library for reading files that contain x-y data from powder diffraction, spectroscopy, or other experimental methods. Supported formats include plain text (CSV or TSV), Crystallographic Information File for Powder Diffraction (pdCIF), Siemens/Bruker UXD, Siemens/Bruker RAW v1/2/3, Philips UDF, Philips RD (raw scan) V3, Rigaku DAT, Sietronics Sieray CPI, DBWS/DMPLOT data file, Canberra MCA, XFIT/Koalariet XDD, RIET7/LHPM/CSRIET/ILL_D1A5/PSI_DMC DAT, Vamas ISO14976, and Princeton Instruments WinSpec SPE.

Download Website Updated 22 Jul 2010 COPASI

Pop 24.08
Vit 3.10

COPASI is a software application for modeling and simulation of biochemical networks. The software package has a GUI that lets users define biochemical network models by entering chemical reactions and kinetic equations. A powerful simulation engine can then perform simulations of the dynamics of the networks and carry out many different computational analyses. COPASI can simulate dynamics using either an ODE approach or a stochastic chemical kinetics approach (Gillespie-type algorithms).

Download No website Updated 13 Feb 2012 Mychem

Pop 16.73
Vit 3.27

Mychem is an extension that provides a set of functions that permit you to handle chemical data within a MySQL database.

Download Website Updated 30 May 2008 LigandScout

Pop 11.58
Vit 1.00

LigandScout allows for sophisticated 3D pharmacophore generation from macromolecule-ligand complexes, pharmacophore overlay and interpolation, and a lightning fast and robust pharmacophore-based alignment algorithm that allows creating consensus pharmacophores and merged feature pharmacophores.

No download Website Updated 13 Aug 2008 corplot

Pop 13.56
Vit 1.00

Corplot aims at processing open corrosion potential (OCP) and potentiodynamic scan (PDS) corrosion experiments. Use it to plot Tafel plots and fit the branches to determine the corrosion current.

No download Website Updated 24 Aug 2008 ChemDoodle

Pop 18.17
Vit 45.85

ChemDoodle is a fully functional chemical drawing application. In addition to being multi-platform, it natively reads and writes many common file formats, including ChemDraw's CDX and CDXML. It provides a number of widgets, a complete templating system, and access to public databases of common molecules.

No download Website Updated 21 Dec 2010 Cain

Pop 31.22
Vit 4.40

Cain performs stochastic and deterministic simulations of chemical reactions. It can spawn multiple simulation processes to utilize multi-core computers. It stores models, simulation parameters, and simulation results (populations and reaction counts) in an XML format. In addition, SBML models can be imported and exported. The models and simulation parameters can be read from input files or edited within the program. Solvers are implemented as command line executables, which makes it easy to launch batch jobs and simplifies the process of adding new solvers. Solvers include Gillespie's direct method, Gillespie's first reaction method, Gibson and Bruck's next reaction method, Tau-leaping, and Hybrid direct/tau-leaping.

No download Website Updated 27 Oct 2013 WavePacket

Pop 77.81
Vit 10.13

WavePacket is a MatLab program package for simulating quantum-mechanical wavepacket dynamics, optionally interacting with electric fields, and with animated graphics. Being highly versatile, it can be used mainly in (photoinduced) physics and chemistry.


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A video to GIF converter.


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An alternate POSIX capabilities library.