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Fixed typo and wrong SMILES in solute library #348

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merged 1 commit into from
Jul 26, 2019
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yunsiechung
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I found some minor typos in solutes' names in input/solvation/libraries/solute.py and fixed them.

I also found two solutes with wrong SMILES, meaning that their SMILES do not match the names of the solutes. To double-check that it is the SMILES that are wrong not the labels, I compared the values of the solute parameters in input/solvation/libraries/solute.py to those I found in literature. This confirmed that the labels of these two solutes are right and SMILES were wrong, so I fixed the SMILES to those that match with their labels.

Fixed typos in some solutes' names and fixed wrong SMILES of two solutes
in input/solvation/libraries/solute.py
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@mliu49 mliu49 left a comment

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Looks good to me

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2 participants