Dateien nach "xyz" hochladen

2026-07-15 12:43:37 +02:00
parent 1873aac479
commit f81fd27347
1 changed files with 15 additions and 0 deletions
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 from rdkit import Chem
 from rdkit.Chem import AllChem
 smiles = "Oc1ccc(C=O)cc1O"
 mol = Chem.MolFromSmiles(smiles)
 molH = Chem.AddHs(mol)
 AllChem.EmbedMolecule(molH)
 if mol:
    xyz = Chem.MolToXYZBlock(molH)
 xyzfile = open(f"orca.xyz", "w")
 xyzfile.write(f"{xyz}")
 xyzfile.close()