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|PETRA - Parameter Estimation for the Treatment of Reactivity Applications|
PETRA is a program package comprising various empirical methods for the calculation of physicochemical properties in organic molecules. All methods are empirical in nature and have been developed over the last 20 years in the research group of Prof. Dr. J.Gasteiger.
The following chemical effects can be quantified:
PETRA has shown to be applicable in the following fields
A free online service for calculating various physicochemical properties is available. You can read a short introduction or go directly to the input form. It is possible to run the calculations for a molecule drawn by an interactive molecule editor.
The manual is available in HTML or PDF format.
PETRA is available for various Unix derivatives:
See a comprehensive list of publications about the calculation of electronic effects and physicochemical data in organic compounds.
For scientific questions and/or discussions concerning PETRA please contact Prof. Dr. Johann Gasteiger or Dr. Thomas Kleinöder
If you want to evaluate or purchase an inhouse version of PETRA or use the data commerially please contact Molecular Networks GmbH.
|Copyright (C) 2006 Prof.Dr. Johann Gasteiger. For site-related questions please contact the webmaster.|