WMCSA: Weighted Metabolite Chemical Structural Analysis

In MetChem: Chemical Structural Similarity Analysis

Weighted Metabolite Chemical Structural Analysis

Description

Summarize metabolites concetration in each of identified clusters using the module eigenvalue (eigen-metabolite) for calculating module membership measures.

Usage

WMCSA(data,cl)

Arguments

data	dataset of different metabolite concentration in differnt samples.
cl	The output of the allbranches function containing the module memberships.

Value

This function returns a matrix as output represent similarity score of metabolites within the same module among different samples.

See Also

KODAMA.chem.sim, tree.cutting

Examples

data(Metabolites)

SMILES=Metabolites$SMILES
names(SMILES)=Metabolites$name
res=KODAMA.chem.sim(SMILES)  
cl=allbranches(res$hclust)
ww=WMCSA(Metabolites$concentration,cl)

MetChem documentation built on June 8, 2025, 10:50 a.m.