webchem: opsin_query – R documentation

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opsin_query

OPSIN web interface

Description

Query the OPSIN (Open Parser for Systematic IUPAC nomenclature) web service https://opsin.ch.cam.ac.uk/instructions.html.

Usage

opsin_query(query, verbose = TRUE, ...)

Arguments

`query`	character; chemical name that should be queryed.
`verbose`	logical; should a verbose output be printed on the console?
`...`	currently not used.

Value

a tibble with six columnns: "query", inchi", "stdinchi", "stdinchikey", "smiles", "message", and "status"

References

Lowe, D. M., Corbett, P. T., Murray-Rust, P., & Glen, R. C. (2011). Chemical Name to Structure: OPSIN, an Open Source Solution. Journal of Chemical Information and Modeling, 51(3), 739–753. doi: 10.1021/ci100384d

Examples

opsin_query('Cyclopropane')
opsin_query(c('Cyclopropane', 'Octane'))
opsin_query(c('Cyclopropane', 'Octane', 'xxxxx'))

webchem

Chemical Information from the Web

v1.1.1

MIT + file LICENSE

Authors

Eduard Szöcs [aut], Robert Allaway [ctb], Daniel Muench [ctb], Johannes Ranke [ctb], Andreas Scharmüller [ctb], Eric R Scott [ctb], Jan Stanstrup [ctb], João Vitor F Cavalcante [ctb], Gordon Getzinger [ctb], Tamás Stirling [ctb, cre]

Initial release

2021-02-07