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ErtlFunctionalGroupsFinder [Softwarecode, Version 1.0.0.0]

  • The algorithm for automated functional groups detection and extraction of organic molecules developed by Peter Ertl is implemented on the basis of the Chemistry Development Kit (CDK). Folder Basic contains the basic ErtlFunctionalGroupsFinder code and test code for integration in Java projects. Folder CDK contains CDK library jar file cdk-2.2.jar that ErtlFunctionalGroupsFinder works with. Folder Evaluation contains sample code for evaluation of functional groups with ErtlFunctionalGroupsFinder. Folder JUnit 4 contains library jar files for unit testing. Folder Performance contains a jar library for performance tests. ErtlFunctionalGroupsFinder is described in the scientific literature

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Metadaten
Author:Achim Zielesny
URL:https://github.com/zielesny/ErtlFunctionalGroupsFinder
Document Type:Other
Language:English
Date of Publication (online):2019/07/18
Year of first Publication:2019
Publishing Institution:Westfälische Hochschule Gelsenkirchen Bocholt Recklinghausen
Release Date:2019/09/03
Departments / faculties:Institute / Westfälisches Institut für Gesundheit
Licence (German):License LogoEs gilt das Urheberrechtsgesetz

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