Einfache Projektliste Software-Karte

146 Projekte im Ergebnis
Letztes Update: 2007-04-08 17:44


PyVib2 permits the automatic correlation of
vibrational motions of molecules, thereby allowing
an understanding of Raman, Raman optical activity
(ROA), infrared vibrational absorption (IR), and
vibrational circular dichroism (VCD) spectra. The
versatile representation of vibrational motions,
the visualization techniques of Raman/ROA and
IR/VCD generation in molecules, and the production
of publication quality spectra are features of
PyVib2. Output files of Raman/ROA and IR/VCD
calculations, produced with the DALTON and
Gaussian quantum chemistry packages, can be
directly opened. Files in the MOLDEN and XMol XYZ
format can be imported and exported. A variety of
formats (JPEG, TIFF, PNG, PNM, PS, PDF, animated
GIF, and FLI) are available to the user for saving
results. All the functionality is accessible via
the pyviblib class library.

(Machine Translation)
Letztes Update: 2006-12-21 09:24


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.

(Machine Translation)
Letztes Update: 2006-04-27 01:40


SimSoup is a graphical artificial chemistry
simulator for Linux and Windows. The program
enables a chemistry to be defined in terms of
molecule types and the possible interactions
between them. A simulation run involves setting up
a number of molecules of various molecule types in
a reactor, and then allowing interactions to take
place over a period of time. Interactions taking
place in the reactor are shown on a graphical
display. The motivation for development of the
program is to enable investigations into the
behaviour of networks, particularly in relation to
'metabolism first' theories of the origin of life,
although the basic design supports modeling of any
network in which interactions can take place
between nodes. Currently, development has reached
the prototype stage.

(Machine Translation)
Letztes Update: 2012-02-13 23:31


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

(Machine Translation)
Letztes Update: 2006-07-10 07:06


kfile_chemical is a set of kfile plugins for the
KDE desktop that extract metadata from chemistry
documents. This metadata can be used by desktop
search engines like Kat. It supports PDB, MDL
mol/sd, CML, ShelX, and CIF files.

(Machine Translation)
Letztes Update: 2003-12-23 11:25


KMovisto is a free molecule viewer which reads GAUSSIAN files, exports POV-Ray scripts for high quality presentations, and VRML files for creating 3D molecule sceneries for the Web.

Letztes Update: 2005-09-07 10:54


Vigyaan is an electronic workbench for bioinformatics, computational biology, and computational chemistry. It is a Linux-live CD containing all the required software to boot the computer with ready to use modeling software. It includes Artemis, Bioperl, BLAST (NCBI-tools), ClustalX, Cn3D, EMBOSS tools, Garlic, GROMACS, Ghemical, GNU R, Gnuplot, GIMP, ImageMagick, JMol, MPQC, NJPlot, Open Babel, Octave, PSI3, PyMOL, Rasmol, Raster3D, SMILE, TINKER, XDrawChem, Xmgr, and Xfig.

Letztes Update: 2007-01-28 22:46


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.

(Machine Translation)
Letztes Update: 2006-03-07 10:29


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.

(Machine Translation)
Letztes Update: 2002-02-16 22:08


Chemsuite is a set of programs to process chemical information. It includes a 2D/3D molecular drawing, Infrared and NMR processing tools, and chemical reaction simulation (Monte carlo) software for Unix/Linux.

Letztes Update: 2007-02-16 13:42


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.

(Machine Translation)
Letztes Update: 2008-04-20 00:20


Bist stands for "bidimensional structures" and is
a chemical drawing tool. It is focused on organic
chemistry, but it may be useful for chemists or
teachers as well. Bist support many of the
formalisms used to describe molecular structures
like single bond, double bond, stereospecific
bond, charges, resonance arrows, lone pairs, and
so on. It can export both PostScript and PNG

(Machine Translation)
Letztes Update: 2003-05-13 17:02


Taverna is a collection of workflow enactment and description components, including a high level language for workflows called Scufl (Simple Conceptual Unified Flow Language), a pure Java object model, parser to populate the model, and a set of views and controllers (including some Swing components to drop into your workflow-enabled applications). In order to actually run workflows you also need the myGrid workflow enactment engine.

Letztes Update: 2007-02-03 07:17


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.

(Machine Translation)
Letztes Update: 2005-08-23 10:24

Isotopic Pattern Calculator

IPC (Isotopic Pattern Calculator) is a tool for mass spectrometry that calculates the isotopic distribution of a given chemical formula or peptide sequence. It uses gnuplot to visualize the results.

(Machine Translation)