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 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?