Basic_ea.py doesn't run with default stk version

when running

python basic_ea.py

The first initial generation of 25 .mol files/molecules is being generated, but then line 191 gives rise to this conversion error and the EA run doesn’t occur/the script terminates with error:

raise InchiReadWriteError(inchi, message)
rdkit.Chem.inchi.InchiReadWriteError: ('InChI=1S/C21H29BrFNO/c1-12(18(2,3)11-23)20(5,25)8-6-7-15-16-13-9-19(13,4)14-10-21(16,24-15)17(14)22/h13,16,25H,1,6-11H2,2-5H3', 'Omitted undefined stereo')

The error can be resolved by changing treatWarningAsError to False in stk/molecular/key_makers/utilities.py

return rdkit.MoltoInchi(
mol = molecule.to_rdkit_mol(), 
treatWarningAsError = True,
)

[misterblonde]

it was Steven who was involved in this and told me to report it, so you’d know and it affected all molecules not just a few. Thanks for solving it this quickly! I couldn’t slack you. THANK YOU

[lukasturcani]

It looks like this is the approach the get_inchi_key function uses already.