Using the Wolfram Language in the Classroom: Chemistry

http://blog.wolfram.com/2015/10/07/using-the-wolfram-language-in-the-classroom-chemistry/

by champillini • 11 years ago

2 1 11 years ago

blog.wolfram.com

dalke• 11 years ago

Does anyone know how they did their chemistry representation? The entry at http://reference.wolfram.com/language/ref/ChemicalData.html for Aspartame has a charge separated SMILES of

    COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)[O-])[NH3+]

and it's in Kekule form, without aromatics. By comparison, here are the (isomeric) SMILES from various other sources:

    Wikipedia: O=C(O)C[C@H](N)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
    ChEBI: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O
    ChEMBL: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O 
    ChemSpider: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
    DrugBank: COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O
    PubChem: COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N

None of them used a charge-separated form, so Wolfram likely did some local processing of the structures.

Using the Wolfram Language in the Classroom: Chemistry

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