coleygroup / del_qsar Goto Github PK

hello, I am trying to run the code named DD1S CAIX histograms and parity plots.ipynb in the fold of visualization,but it has a error,

no this file: x_DD1S_CAIX_2048_bits_all_fps.h5

I am very interested in your article, but I don’t know the specific calculation method of your enrichment. Is exp_tot divided by beads_tot?

When trying to run del_qsar with the current chemprop version (1.5.2) running
python single_model_run.py --csv DD1S_CAIX_QSAR.csv --featurizer graph --model_type MoleculeModel --out test_single_run_DD1S_CAIX_QSAR --device "cuda:0"

This eventually has thrown an exception (see attachment del_qsar.o7708402.log), and it appears to me that the chemprop API has changed.

I then tried to install the old chemprop version you used (0.0.2) from the gzipped source of the old chemprop release https://github.com/chemprop/chemprop/releases/tag/v0.0.2) as it is not pip installable anymore and ran the example again, but this failed for a different reason (see attachment del_qsar.o7716143.log), so this doesn't seem to be right as well.

Do you have any opensource version of del_qsar that works with the current chemprop?

when i run python triazine_MPN.py --csv DD1S_CAIX_QSAR.csv --out test1, it happened a error,the KeyError: "None of [Index(['sEH_[strep]_tot'], dtype='object')] are in the [columns]", I really want to run it successfully, but how should i do