canonized SMILES

User b22f714996

18-07-2005 07:43:53

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

ChemAxon 25dcd765a3

19-07-2005 08:04:12

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

User b22f714996

21-07-2005 10:20:19

That is already helping a lot...





Thanks,





tobias