canonized SMILES

Hello there,





I have a short question... Obviously you canonize the molecule before you create your unique SMILES. I wonder now if it is possible to change the canonic labels so I get a different but still unique SMILES. Or even better: Just to set one atom of the molecule as the starting point for the SMILES generation (--> this atom would be the first character in the resulting smiles).





Thanks a lot for your help,





tobias

Hello Tobias,


Right now it is not possible to change the canonic labels, but you can specify the index of the first atom with option 'I' followed by a number:

Code:

mol.toFormat("smiles:uI2")

This option is not yet public and we are just considering to make this option public.





All the best


Andras

That is already helping a lot...





Thanks,





tobias