119 projects tagged "Chemistry"
Updated 10 Jul 2009
Chemical Structures
| Pop | 40.00 |
|---|---|
| Vit | 1.65 |
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.
Updated 28 Mar 2008
Zeobuilder
| Pop | 29.07 |
|---|---|
| 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.
Updated 05 Nov 2012
xylib
| Pop | 70.84 |
|---|---|
| Vit | 9.24 |
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.
Updated 22 Jul 2010
COPASI
| Pop | 29.33 |
|---|---|
| Vit | 3.30 |
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).
Updated 13 Feb 2012
Mychem
| Pop | 21.45 |
|---|---|
| Vit | 4.00 |
Mychem is an extension that provides a set of functions that permit you to handle chemical data within a MySQL database.
Updated 30 May 2008
LigandScout
| Pop | 11.40 |
|---|---|
| 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.
Updated 13 Aug 2008
corplot
| Pop | 14.49 |
|---|---|
| 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.
Updated 24 Aug 2008
ChemDoodle
| Pop | 20.35 |
|---|---|
| Vit | 41.63 |
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.
Updated 21 Dec 2010
Cain
| Pop | 40.50 |
|---|---|
| Vit | 4.73 |
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.
Updated 18 Apr 2012
WavePacket
| Pop | 56.93 |
|---|---|
| Vit | 6.03 |
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.
