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> and Cacciatore S, Luchinat C, Tenori L. (2014) Proc Natl Acad Sci USA <doi:10.1073/pnas.1220873111>.
| Version: |
0.3 |
| Depends: |
R (≥ 3.5.0), stats, KODAMA (≥ 2.3), httr, XML, fingerprint, rcdk (≥ 3.4.3) |
| Suggests: |
knitr, rmarkdown, readxl, impute, pheatmap, RColorBrewer |
| Published: |
2023-02-28 |
| 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 |
| CRAN checks: |
MetChem results |
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