question regarding smiles string

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question regarding smiles string

宋堃
Hi,
Smile strings generated from the same molecule seem different in openbabel. Is there any way to obtain the same smile string?

Best Regards!
Song Kun


 


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Re: question regarding smiles string

Pascal Muller-3
Hi,


Smile strings generated from the same molecule seem different in openbabel. Is there any way to obtain the same smile string?


Choosing output format .can (canonical smiles) instead of .smi would be my first choice.

Best regards,
Pascal

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