search_hmdb: Seach HMDB

In wilsontom/hmdbR: Search the Human Metabolome Database (HMDB) from the R console

Description

Search the current version of the Human Metabolome Database using database generic names

Usage

search_hmdb(query)

Arguments

query

a generic compound name (ie, methyl histidine)

Value

a data.frame containing the following for each results;

• accession_id

• name

• molecular_formula

• monoisotopic_weight

• smiles

• inchikey

• inchi

Author(s)

Tom Wilson [e-mail]

Examples

## Not run: 

res <- search_hmdb("anserine")
names(res)
[1] "accession_id"       "name"               "molecular_formula"
[4] "monisotopic_weight" "smiles"             "inchikey"
[7] "inchi"

res$name
[1] Anserine     Homoanserine Mianserin

res[1, "smiles"]
[1] CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O

res[1,"monisotopic_weight"]
[1] 240.1222

#'

## End(Not run)

wilsontom/hmdbR documentation built on May 4, 2019, 6:29 a.m.