clust: Clustering fragment contributions
In DrrDom/rspci: Analysis of fragments contributions calculated by SPCI software

Description Usage Arguments Details Value Examples

Clustering fragment contributions

1	clust(data, molids = NULL)

`data`	vector of fragment contributions.
`molids`	vector of molecule IDs corresponding to fragment contributions

Mclust model is a gaussian mixture model based on integrated complete- data likelihood optimization criterion. If all values in data are equal or a single value provided, then NULL is returned.

Mclust model object or NULL if data has a single unique observation value (see details).

file_name <- system.file("extdata", "BBB_frag_contributions.txt", package = "rspci")
df <- load_data(file_name)
dx <- dplyr::filter(df, FragID == "OH (aliphatic)", Model == "consensus", Property == "overall")
m <- clust(dx$Contribution, dx$MolID)