Dateien nach "xyz" hochladen

2026-07-15 12:43:37 +02:00 · 2026-07-15 12:43:37 +02:00 · f81fd27347
commit f81fd27347
parent 1873aac479
1 changed files with 15 additions and 0 deletions
--- a/xyz/smile_to_xyz.py
+++ b/xyz/smile_to_xyz.py
@ -0,0 +1,15 @@
+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()