is.inchikey {webchem} | R Documentation |
Check if input is a valid inchikey
Description
This function checks if a string is a valid inchikey. Inchikey must fulfill the following criteria: 1) consist of 27 characters; 2) be all uppercase, all letters (no numbers); 3) contain two hyphens at positions 15 and 26; 4) 24th character (flag character) be 'S' (Standard InChI) or 'N' (non-standard) 5) 25th character (version character) must be 'A' (currently).
Usage
is.inchikey(
x,
type = c("format", "chemspider"),
verbose = getOption("verbose")
)
Arguments
x |
character; input InChIKey |
type |
character; How should be checked? Either, by format (see above) ('format') or by ChemSpider ('chemspider'). |
verbose |
logical; print messages during processing to console? |
Value
a logical
Note
This function can handle only one inchikey string.
References
Heller, Stephen R., et al. "InChI, the IUPAC International Chemical Identifier." Journal of Cheminformatics 7.1 (2015): 23.
Eduard Szöcs, Tamás Stirling, Eric R. Scott, Andreas Scharmüller, Ralf B. Schäfer (2020). webchem: An R Package to Retrieve Chemical Information from the Web. Journal of Statistical Software, 93(13). doi:10.18637/jss.v093.i13.
Examples
is.inchikey('BQJCRHHNABKAKU-KBQPJGBKSA-N')
is.inchikey('BQJCRHHNABKAKU-KBQPJGBKSA')
is.inchikey('BQJCRHHNABKAKU-KBQPJGBKSA-5')
is.inchikey('BQJCRHHNABKAKU-KBQPJGBKSA-n')
is.inchikey('BQJCRHHNABKAKU/KBQPJGBKSA/N')
is.inchikey('BQJCRHHNABKAKU-KBQPJGBKXA-N')
is.inchikey('BQJCRHHNABKAKU-KBQPJGBKSB-N')