R Graphical Manual

Browse All

Last data update: 2014.03.03

R: Check if input is a valid inchikey

is.inchikey

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 = TRUE)

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 SMILES string.

Author(s)

Eduard Szoecs, eduardszoecs@gmail.com

References

Heller, Stephen R., et al. "InChI, the IUPAC International Chemical Identifier." Journal of Cheminformatics 7.1 (2015): 23.

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')