MetChem: Chemical Structural Similarity Analysis
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 |
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