Data preparation BUG

Question

Data preparation BUG

Closed this issue 2 years ago · 4 comments

#

Dear Authors, when we run your code "python scripts/split_sdf.py data/crossdock2020/it2_tt_0_lowrmsd_mols_train0_fixed.types data/crossdock2020", we have downloaded and replaced the old train0_fixed.types file, but we also got one BUG as shown in the screen shoot.
How can I solve this? Ask for help, thank you a lot!

Answer 1 · 2022-10-05T07:41:31.000Z

Hi @JackAILab,

Thanks for the interest. This looks to be an rdkit error. Are you using the same rdkit version?

Answer 2 · 2022-10-05T09:37:27.000Z

Yes, I have installed rdkit==2022.3.5， the detailed log of this bug is shown as follows:

Should I uninstall the rdkit or use other packge? Thank you for your replying~

Answer 3 · 2022-10-05T09:45:20.000Z

By the way, when I run "python scripts/split_sdf.py data/crossdock2020/it2_tt_0_lowrmsd_mols_test0_fixed.types data/crossdock2020" , all data can be split right.

Answer 4 · 2022-10-09T02:19:19.000Z

I have solved this proble by change my rdkit package, than you for your helping~