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Using the Wolfram Language in the Classroom: Chemistry
- dalke 11y agoDoes anyone know how they did their chemistry representation? The entry at http://reference.wolfram.com/language/ref/ChemicalData.html 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.