【Jeongbin's Study Room】 Method to obtain IUPAC nomenclature from an arbitrary structural formula

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  • เผยแพร่เมื่อ 15 ม.ค. 2025

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    Jeongbin's Study Room📖
    👉 nate9389.tistory.com/
    Python Functions for Organic Chemistry ✍
    👉nate9389.tistory.com/2396
    ** Code in the Video🗝(Python)
    1. SMILES-to-drawing function
    from rdkit import Chem
    from rdkit.Chem import Draw
    smiles = ‘C’ # Replace with your SMILES string
    molecule = Chem.MolFromSmiles(smiles)
    Draw.MolToImage(molecule)
    2. SMILES-to-IUPAC function
    from STOUT import translate_forward, translate_reverse
    # SMILES to IUPAC name translation
    SMILES = smiles
    IUPAC_name = translate_forward(SMILES)
    print(“IUPAC name of “+SMILES+” is: “+IUPAC_name)