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
  Obtain quality 3D coordinates for your own chemical structures from the CORINA progam. Now hosted by Molecular Networks GmbH More..
Calculation of Physicochemical Properties
  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
  Interactive IR spectra simulation experiments with neural networks. Java is required. More..
  Predicts the proton NMR spectra of organic compounds. Chime plug-in is required.

Datasets and Databases

Biochemical Pathways Database
  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
  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
  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..


GIFs of Chemical Structures
  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
  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
  Calculation and visualization of IR and Raman Spectra and 3D visualization of corresponding normal modes. More..
Calculation and 3D Visualization of Orbitals
  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
  Calculation and visualization of molecular surfaces and molecular properties. More..

Data Analysis

  Interactive Datamining and Visualization of multi-dimensional datasets. Java2 plug-in and Java3D extensions required. More..
NCI Screening Data 3D Miner
  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..


Interactive Watermarking of 3D Chemical Structure Sets
  We have developed the first mechanism to robustly encode messages, such as copyright notes, into 3D structure data sets. More..
Automatic Structure Fragmentation
  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
  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.