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Topic: SMILES notation  (Read 3643 times)

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Offline adorno

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SMILES notation
« on: June 27, 2010, 06:28:59 PM »
I'm doing some solubility calculations with a computer program, but I have no background in chemistry.  The program, and most like it, uses Simplified Molecular Input Line Entry Specification (SMILES) to identify the molecular structure of the chemicals.  My question is, how can I quickly figure out the basic salt forms (e.g., acetate, sulfate, fumarate, etc.) of these chemicals in SMILES notation?  I've noticed that for all hydrochloride form molecules you just add ".Cl" to the end of the string, but is there a simple way to do it for the rest of the basic salts? 

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