Literature DB >> 11911681

Java classes for managing chemical information and solving generalized equilibrium problems.

David N Blauch1.   

Abstract

Java classes have been created for organizing chemical information and solving generalized equilibrium problems. An object-oriented approach is employed for the organization and manipulation of chemical information. Classes have been created to represent chemical species, phases, and chemical reactions. The representation of the entire chemical system is encapsulated in the ChemSystem class. The Equilibria class provides methods for analyzing a chemical system, as described by a ChemSystem object, and determining the amounts of each species in the system at equilibrium. The ChemEquilibria applet has been created to facilitate deployment of this software over the World Wide Web.

Year:  2002        PMID: 11911681     DOI: 10.1021/ci010074+

Source DB:  PubMed          Journal:  J Chem Inf Comput Sci        ISSN: 0095-2338


  2 in total

1.  VEGA--an open platform to develop chemo-bio-informatics applications, using plug-in architecture and script programming.

Authors:  Alessandro Pedretti; Luigi Villa; Giulio Vistoli
Journal:  J Comput Aided Mol Des       Date:  2004-03       Impact factor: 3.686

2.  The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics.

Authors:  Christoph Steinbeck; Yongquan Han; Stefan Kuhn; Oliver Horlacher; Edgar Luttmann; Egon Willighagen
Journal:  J Chem Inf Comput Sci       Date:  2003 Mar-Apr
  2 in total

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