MetChem
type: Item
instance of: R package
software version identifier: 0.3
software version identifier: 0.1
software version identifier: 0.2
software version identifier: 0.4
maintained by: Stefano Cacciatore
CRAN project: MetChem
programmed in: R
last update: 2023-07-06T00:00:00Z
description: 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>.
author: Ebtesam A Abdel-Shafy
author: Tadele Melak
author: David A. MacIntyre
author: Giorgia Zadra
author: Luiz F. Zerbini
author: Silvano Piazza
author: Stefano Cacciatore
copyright license: GNU General Public License, version 2.0
copyright license: GNU General Public License, version 3.0
depends on software: stats
depends on software: KODAMA
depends on software: httr
depends on software: XML
depends on software: fingerprint
depends on software: rcdk
depends on software: R
cites work: KODAMA: an R package for knowledge discovery and data mining
cites work: Knowledge discovery by accuracy maximization
cites work: MetChem: a new pipeline to explore structural similarity across metabolite modules
MaRDI profile type: MaRDI software profile
description: Chemical Structural Similarity Analysis