Wavepress is a User-Friendly Toolkit for Computational Chemistry, Drug Design and Material Science

JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY(2023)

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摘要
Wavepress is a signal processing software that has a simple and friendly interface that can be used by researchers, professors and students. The program uses the wavelet transform, which is a signal processing tool, being used to handle a signal in the time-scale space. In this way, the program can be used for signal processing capable of reducing, without losing important information, the amount of information. Thus, it is possible to obtain graphs and tables to explore the results in a comprehensive and satisfying way. In this work, the main features of Wavepress are explored with applications in computational chemistry, and drug design, all examples are illustrated with graphs and tables got with Wavepress.
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关键词
computational chemistry,drug design,material science,user-friendly
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