substituentsMet

This function finds the metabolite related substituents.

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>.

Stefano Cacciatore

MetChem

Chemical Structural Similarity Analysis

Ebtesam Abdel-Shafy

Tadele Melak

David A. MacIntyre

Giorgia Zadra

Luiz F. Zerbini

Silvano Piazza

substituentsMet function

<dl> <dt>doc</dt>
<dd>A list of metabolites information produced by <code>readMet</code> function</dd>
</dl>
.

Arguments

Metabolite substituents — substituentsMet

<dl>

 <dt>doc</dt>
<dd>A list of metabolites information produced by <code>readMet</code> function</dd>
</dl>
.

substituentsMet: Metabolite substituents

Description

Usage

Value

Arguments

See Also

Examples