Skip to main content

Table 2 Output when parsing invalid SMILES strings

From: chemf: A purely functional chemistry toolkit

Input Message
CCuCC Pos. 3 in CCuCC: Unknown character in SMILES-String: u
C%12CCCC%1 Pos. 11 in C%12CCCC%1: % is not followed by two digits
C#OC Invalid bond set for element O: Triple,Single
  1. In the last example no position is given since this failure did not happen during parsing but during implicit hydrogen detection which is a separate algorithm and therefore has not notion of a ’position in a string’.
Back to article page

Journal of Cheminformatics

ISSN: 1758-2946

Contact us