Featurizer error

[jslim-furame]

When I run:

qupkake smiles "CCc1ccc(c2ccc(/C=C/3\SC(=S)N(C@HC(=O)O)C3=O)o2)cc1"

the following error occurs:

File "miniconda3/envs/qupkake/lib/python3.9/site-packages/qupkake/featurizer.py", line 251, in get_bond_features
attributes["bondprop"]["wbo"][bond.GetBeginAtomIdx()][
KeyError: 44

How can I manage this error?

FYI, I installed xtb-6.7.1 conda version. The error happens due to this?

Thanks in advance for your comments.

[ghutchis]

I think we were pretty clear that we developed for xtb == 6.4.1

XTB changes their output format pretty regularly.

[jslim-furame]

Thanks for quick response.

Following your comments, I uninstalled xtb-6.7.1 conda version and reinstalled xtb-6.4.1 binary version.

But, the same error occurs. What can I do?

One more question (but, trivial): in qupkake_output.sdf, the reaction site index, for example,

idx (1)
5

means the atom serial number 6 because you employ the (python) 0-base convention. Right?