check_inchikey: Test validity of InChIKey(s)

In shutinet/metabSeek: Search in several databases metabolites masses or spectras

Description

Test if InChIKey is valid or not. Inchikeys must respect some rules:

• only uppercase letters

• length of 27

• 3 parts sep by "-"

• 1st part of 14, 2nd of 10, 3rd of one

• 24th must be S or N

• 25th must be A.

Usage

check_inchikey(inchikeys)

Arguments

inchikeys

vector of characters

Value

vector of boolean of same length than the inchikey parameter (TRUE if valid, FALSE if not)

Examples

## Not run: check_inchikey("BQJCRHHNABKAKU-KBQPJGBKSA-N")

shutinet/metabSeek documentation built on Sept. 5, 2020, 12:57 a.m.