Philipp Kuboth, Jan A Meissner, Wassja A Kopp, Jan Meisner
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引用次数: 0
Abstract
Understanding and analyzing large-scale reaction networks is a fundamental challenge due to their complexity and size, often beyond human comprehension. In this paper, we introduce AUTOGRAPH, the first web-based tool designed for the interactive three-dimensional (3D) visualization and construction of reaction networks. AUTOGRAPH emphasizes ease of use, allowing users to intuitively build, modify, and explore individual reaction networks in real time. The platform supports a wide range of formats, including CHEMKIN, ensuring compatibility and seamless integration with existing data. Key features of AUTOGRAPH include advanced 3D visualization techniques combined with a fast force-directed algorithm, shortest-path searching, and filtering, facilitating the in-depth exploration of reaction networks. By providing detailed and interactive visualizations, our tool enhances users' ability to comprehend, analyze, and present complex reaction networks, making it a valuable resource for researchers dealing with intricate chemical systems.
期刊介绍：
The Journal of Chemical Information and Modeling publishes papers reporting new methodology and/or important applications in the fields of chemical informatics and molecular modeling. Specific topics include the representation and computer-based searching of chemical databases, molecular modeling, computer-aided molecular design of new materials, catalysts, or ligands, development of new computational methods or efficient algorithms for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery.
Astute chemists, computer scientists, and information specialists look to this monthly’s insightful research studies, programming innovations, and software reviews to keep current with advances in this integral, multidisciplinary field.
As a subscriber you’ll stay abreast of database search systems, use of graph theory in chemical problems, substructure search systems, pattern recognition and clustering, analysis of chemical and physical data, molecular modeling, graphics and natural language interfaces, bibliometric and citation analysis, and synthesis design and reactions databases.
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