webchem (version 1.3.0)

is.smiles: Check if input is a SMILES string

Description

This function checks if a string is a valid SMILES by checking if (R)CDK can parse it. If it cannot be parsed by rcdk FALSE is returned, else TRUE.

Usage

is.smiles(x, verbose = getOption("verbose"))

Value

a logical

Arguments

x

character; input SMILES.

verbose

logical; print messages during processing to console?

References

Egon Willighagen (2015). How to test SMILES strings in Supplementary Information. https://chem-bla-ics.blogspot.nl/2015/10/how-to-test-smiles-strings-in.html

Examples

if (FALSE) {
# might fail if rcdk is not working properly
is.smiles('Clc(c(Cl)c(Cl)c1C(=O)O)c(Cl)c1Cl')
is.smiles('Clc(c(Cl)c(Cl)c1C(=O)O)c(Cl)c1ClJ')
}