MSbox (version 1.4.8)

describe: Get the compound information

Description

get compound formula and structure from https://cactus.nci.nih.gov/chemical/structure

Usage

describe(chem, representation = "formula", info = FALSE)

Arguments

chem,

chemical name of the compound

representation,

representation methods, formula is default

info,

extra molecular information that users can query

Author

Yonghui Dong

Examples

if (FALSE) {
describe('malic acid', "formula")
describe(c('malic acid', 'citric acid', 'tartaric acid'), "smiles")
}