chem f : A purely functional chemistry toolkit

Table 2 Output when parsing invalid SMILES strings

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

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’.

ISSN: 1758-2946