Unable to load and featurize the pdbbind data (Chapter05/pdbbind_rf.py)

[cheongw]

Hi,

I have been trying to run the revised code from the tutorial (Chapter05/pdbbind_rf.py). However, I could not load and featurize the pdbbind data from Molnet for some reason.

Please, refer to the line of code (from the tutorial) and the subsequent error message shown in the snapshot.

tasks, datasets,transformers = dc.molnet.load_pdbbind(featurizer=grid, splitter="random", subset="core")

Thank you in advance.

Woo-Jae

[partrita]

I got same problems. and I guess this error caused by deepchem library itself.

use docker like below code.

docker run --rm -it -v $PWD:root/mydir/ deepchemio/deepchem:2.4.0