OPSIN web interface

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Description

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

Usage

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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 data.frame with five columnns: "inchi", "stdinchi", "stdinchikey", "smiles", "message"

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. http://doi.org/10.1021/ci100384d

Examples

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

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