#193 Retain original smiles string

[Martin Gütlein]

If my compound data was created from smiles, I would like to have access to the original smiles string it was created with.

What about adding atomContainer.setProperty("SMILES", smiles) to SmilesParser#parseSmiles(String smiles) ?

[John May]

Ticket moved from /p/cdk/bugs/1352/

[John May]

Possible but I somewhat feel the properties are already overused - currently all properties are written to SDF output which is not alway desirable.

I'll leave this open for comments but this is already achievable by creating a custom wrapper method/class for SMILES input. It perhaps highlights the need for a high level API that hides the load level parts and keeps track of information.

Cheers,
J