the training set to which these points belong and output it. Now, added function to selectively output remaining structures. python get_max_rmse_xyz.py train.xyz force_train.out 13 python get_max_rmse ...
python cu_smiles_to_xyz.py --smiles "[Cu+]=C1/C(C(C2=CC=CC=C2)=NO1)=C\\C3=CC=CC=C3" --out product.xyz Notes: - For metal-containing SMILES (e.g., [Cu+]=C...), RDKit ...
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