Dateien nach "Butadien" hochladen

Butadien/smile_to_xyz.py

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+import os
+from rdkit import Chem
+from rdkit.Chem import AllChem
+
+strings = ['Butadien', 'p_{0,0}', 'p_{0,1}', 'p_{0,2}', 'p_{0,3}', 'p_{0,4}', 'p_{0,5}', 'p_{0,6}', 'p_{0,7}', 'p_{0,8}', 'p_{0,9}', 'p_{0,10}', 'p_{0,11}', 'p_{0,12}', 'p_{0,13}', 'p_{0,14}', 'p_{0,15}', 'p_{0,16}', 'p_{0,17}', 'p_{0,18}']
+smiles = ['C=CC=C', 'C=C', 'C=CC=CC=C', 'C1CCC(C=C)CC=1', 'C(CCC(C=C)CC=C)=C', 'C=CC=CC=CC=C', 'C1CCC(C=CC=C)CC=1', 'C=CC1C=CCCC1', 'C1CCCCC=1', 'C=CC1CC=CCC1C=C', 'C1CCC(C=C)C(C=C)C=1', 'C(C1CC(C=C)C=CC1)=C', 'C1C=CC=CC=1', 'C(CCC1C=CC=CC1)=C', 'C1C(C=CC=C)CCCC=1', 'C=CC(C=C)CCCC=C', 'C=CCCCCC=C', 'C=CC1C=CC(C=C)CC1', 'C1CC2CCCCC2CC=1', 'C1CC2C=CC=CC2CC=1']
+for smile, string in zip(smiles, strings):
+    os.mkdir(string)
+    mol = Chem.MolFromSmiles(smile)
+    molH = Chem.AddHs(mol)
+    AllChem.EmbedMolecule(molH)
+
+
+    if mol:
+        xyz = Chem.MolToXYZBlock(molH)
+
+    xyzfile = open(f"{string}/orca.xyz", "w")
+    xyzfile.write(f"{xyz}")
+    xyzfile.close()