A new pipeline to explore chemical structural similarity across metabolites. It allows the metabolite classification in structurally-related modules and identifies common shared functional groups. The KODAMA algorithm is used to highlight structural similarity between metabolites. See Cacciatore S, Tenori L, Luchinat C, Bennett PR, MacIntyre DA. (2017) Bioinformatics <doi:10.1093/bioinformatics/btw705>, Cacciatore S, Luchinat C, Tenori L. (2014) Proc Natl Acad Sci USA <doi:10.1073/pnas.1220873111>, and Abdel-Shafy EA, Melak T, MacIntyre DA, Zadra G, Zerbini LF, Piazza S, Cacciatore S. (2023) Bioinformatics Advances <doi:10.1093/bioadv/vbad053>.
Version: 0.5 Depends: R (≥ 3.5.0), stats, KODAMA (≥ 3.0), httr, XML, fingerprint, rcdk (≥ 3.4.3) Suggests: knitr, rmarkdown, readxl, impute, pheatmap, RColorBrewer, clinical Published: 2025-06-04 DOI: 10.32614/CRAN.package.MetChem Author: Ebtesam Abdel-Shafy [aut], Tadele Melak [aut], David A. MacIntyre [aut], Giorgia Zadra [aut], Luiz F. Zerbini [aut], Silvano Piazza [aut], Stefano Cacciatore [aut, cre] Maintainer: Stefano Cacciatore <tkcaccia at gmail.com> License: GPL-2 | GPL-3 [expanded from: GPL (≥ 2)] NeedsCompilation: no Materials: README CRAN checks: MetChem results Documentation: Downloads: Linking:Please use the canonical form https://CRAN.R-project.org/package=MetChem to link to this page.
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