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Author Gindea Macarovici, Nikita |
Abstract With digitization and the development of devices that allow chemical analysis to be carried out, the need has appeared to store and treat digitally all the data generated and to digitize the current ones. All this work and others is handled by chemoinformatics, which has different tools that allow the processing of this information, such as the R programming environment and the webchem, ChemmineR and ChemmineOB packages. Even so, some unmet needs and a high degree of interrelation between the different programs have been identified. In this work, a list of more than 100 tasks that should be able to be solved using chemoinformatics tools has been drawn up. Using the R programming environment, it has been possible to solve 36 of the proposed tasks, which has involved the programming and implementation of new functions that improve and extend the use of the tools available in R. Key words: cheminformatics, digital data, processing, R programming environment, database, chemical specie. |
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Director Cuadros Margarit, Jordi |
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Degree IQS SE - Undergraduate Program in Chemical Engineering |
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Date 2022-09-20
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