15 lines
284 B
Python
15 lines
284 B
Python
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() |