Infinite loop in get_ensemble() function

[nizamibilal]

Hi Uni-pKa team,

Thanks for making the useful pKa prediction tool available. I have noticed an issue with the Notebook published here (https://bohrium.dp.tech/notebooks/38543442597).
For some of the molecule in my dataset for pKa prediction the following lines get stuck in the infinite loop.

drug_ensemble = get_ensemble(smi_drug, template_a2b_full, template_b2a_full)

for example the SMILES smi_drug = "COC1=CC=C(C=C1)C1=NN=C(O1)C(=O)N1CC(C1)OC1=CC=C(CN2CCCC2)C=C1"

Any idea how to resolve it?

Best,

Bilal