As Prof. J. Gasteiger has retired in Apr. 2007 our webservices can not be continued in
its full extend.
Nevertheless, some of the services are still available on this site some others have been
made available on the webpages of Molecular
Networks GmbH.
Coordinates Generation and
Properties Calculation
3D Coordinates for Chemical
Structures |
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Obtain quality 3D coordinates
for your own chemical structures from the CORINA
progam.
Now hosted by Molecular Networks GmbH More.. |
Calculation of
Physicochemical Properties |
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Obtain all properties
calculated by the PETRA program for single
molecules. This
service gives you a possibility to get atomic
charges calculated by the PEOE algorithm. More.. |
Spectra Simulation
The TeleSpec
Infrared Spectra Simulator |
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Interactive IR spectra
simulation experiments with neural networks. Java
is required. More.. |
SPINUS |
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Predicts the proton NMR spectra
of organic compounds. Chime plug-in is required. More.. |
Datasets and Databases
Biochemical Pathways Database |
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Online retrieval system to
search within a molecule database of 1,175
biochemical structures and a reaction database of
1,514 biochemical reactions. This service is now available from
Molecular Networks GmbH More ... |
The
NCI enhanced Database Browser Mark II |
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A WWW browser to the new and
enlarged NCI database (250.000 compounds) with all
kinds of nifty output features and links to other
services for continued processing. Currently
hosted in USA only, link will open in a new
window. More.. |
Dataset of 31
Steroids Binding to the CBG Receptor |
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We provide you a dataset of 31
steroids binding to the corticosteroid binding
globulin (CBG) receptor as an 3D SDFile with the
correct stereochemistry. More.. |
Visualization
GIFs of
Chemical Structures |
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Computer-generated GIF and PNG
images of chemical structures for WWW pages etc.
from your 2D or 3D input files. Forms-based
interface, automatic generation of 2D display
coordinates for structures without them. More.. |
VRML Scenes
of Chemical Structures |
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Generation of VRML scenes from
your 2D or 3D data files. Automatic generation of
3D coordinates if not contained in the input
structure. Many display options to control the
visual appearance. More.. |
Calculation and
Visualization of IR and Raman Spectra |
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Calculation and visualization
of IR and Raman Spectra and 3D visualization of
corresponding normal modes. More.. |
Calculation and
3D Visualization of Orbitals |
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OrbVis is an online service for
the calculation and visualization of molecular
orbitals. The service will visualize all MOs of any
reseonable structure you create. It employs a
combination of a VRML2.0 plugin and a JAVA1.1
applet with many display options to control the
visual appearance. More.. |
Calculation and
3D Visualization of Molecular Surfaces |
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Calculation and visualization
of molecular surfaces and molecular properties. More.. |
Data Analysis
InfVis |
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Interactive Datamining and
Visualization of multi-dimensional datasets.
Java2 plug-in and Java3D extensions
required.
More.. |
NCI Screening
Data 3D Miner |
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A WWW browser to analyse and
visualize the in vitro anti-tumor screening
datasets of the NCI database. Currently the
database contains screening data from 41.000
chemical compounds. You need the Java plug-in
and Java3D extensions. More.. |
Miscelaneous
Interactive
Watermarking of 3D Chemical Structure Sets |
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We have developed the first
mechanism to robustly encode messages, such as
copyright notes, into 3D structure data sets. More.. |
Automatic
Structure Fragmentation |
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Interactive fragmentation of
chemical structures drawn interactively or uploaded
as a data file according to the UNIFAC
fragmentation scheme or user-defined custom
schemes. More.. |
Dissertations
Online |
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Online access to dissertations.
More.. |
Purpose of Our Services
This collection of pages consists of
demonstrators and research prototypes for
Internet-based chemical information services. The
unique feature common to them is that they are
providing active contents. This means, they are not yet
another collection of links or text pages but
interfaces to computational and database services. They
demonstrate that it is possible to use the Internet as
a computational medium, to access computational methods
by WWW browsers - "the network is the computer", as Sun
Microsystems used to say it.