Wavepress是一个用户友好的计算化学，药物设计和材料科学工具包

IF 1.3 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Brazilian Chemical Society Pub Date : 2023-10-06 DOI:10.21577/0103-5053.20230057

M. Gonçalves, Cleiton Nunes, T. Sáfadi, Teodorico C. Ramalho

{"title":"Wavepress是一个用户友好的计算化学，药物设计和材料科学工具包","authors":"M. Gonçalves, Cleiton Nunes, T. Sáfadi, Teodorico C. Ramalho","doi":"10.21577/0103-5053.20230057","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":17257,"journal":{"name":"Journal of the Brazilian Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.3000,"publicationDate":"2023-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Wavepress is a User-Friendly Toolkit for Computational Chemistry, Drug Design and Material Science\",\"authors\":\"M. Gonçalves, Cleiton Nunes, T. Sáfadi, Teodorico C. Ramalho\",\"doi\":\"10.21577/0103-5053.20230057\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"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.\",\"PeriodicalId\":17257,\"journal\":{\"name\":\"Journal of the Brazilian Chemical Society\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.3000,\"publicationDate\":\"2023-10-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of the Brazilian Chemical Society\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.21577/0103-5053.20230057\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the Brazilian Chemical Society","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.21577/0103-5053.20230057","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 1

摘要

Wavepress是一款信号处理软件，具有简单友好的界面，可供研究人员，教授和学生使用。该程序使用小波变换，这是一个信号处理工具，被用来处理一个信号在时间尺度空间。这样，该程序就可以用于既能减少信息量又不丢失重要信息的信号处理。因此，有可能获得图形和表格，以全面和令人满意的方式探索结果。在这项工作中，探讨了Wavepress的主要特点，以及在计算化学和药物设计中的应用，所有的例子都用Wavepress得到的图表来说明。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

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

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.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Journal of the Brazilian Chemical Society 化学-化学综合

CiteScore

2.90

自引率

7.10%

发文量

审稿时长

3.4 months

期刊介绍： The Journal of the Brazilian Chemical Society embraces all aspects of chemistry except education, philosophy and history of chemistry. It is a medium for reporting selected original and significant contributions to new chemical knowledge.