MetChem: Chemical Structural Similarity Analysis

A new pipeline to explore chemical structural similarity across metabolite. It allows to classify metabolites in structurally-related modules and identify common shared functional groups. 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: 0.4
Depends: R (≥ 3.5.0), stats, KODAMA (≥ 2.3), httr, XML, fingerprint, rcdk (≥ 3.4.3)
Suggests: knitr, rmarkdown, readxl, impute, pheatmap, RColorBrewer
Published: 2023-07-06
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>
License: GPL-2 | GPL-3 [expanded from: GPL (≥ 2)]
NeedsCompilation: no
CRAN checks: MetChem results


Reference manual: MetChem.pdf
Vignettes: A simple pipeline to explore structural similarities between metabolites


Package source: MetChem_0.4.tar.gz
Windows binaries: r-devel:, r-release:, r-oldrel:
macOS binaries: r-release (arm64): MetChem_0.4.tgz, r-oldrel (arm64): MetChem_0.4.tgz, r-release (x86_64): MetChem_0.4.tgz, r-oldrel (x86_64): MetChem_0.4.tgz
Old sources: MetChem archive


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