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Dateien nach "xyz" hochladen

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kilian 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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xyz/smile_to_xyz.py Normal file
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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()