is.smiles: Check if input is a SMILES string

In ropensci/webchem: Chemical Information from the Web

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"))

Arguments

x	character; input SMILES.
verbose	logical; print messages during processing to console?

Value

a logical

Note

This function can handle only one SMILES string.

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

## Not run: 
# 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')

## End(Not run)

ropensci/webchem documentation built on Feb. 23, 2024, 6:28 p.m.