some question for RdkitGridFeaturizer.featurize input

[ErikZhang-9762]

❓ Questions & Help

I would like to use RdkitGridFeaturizer to characterise protein-small molecule complexes,

But I have some questions about the inputs to RdkitGridFeaturizer.featurize

Can I use the file paths of protein and ligand as inputs?

for example:
import deepchem as dc
featurizer = dc.feat.RdkitGridFeaturizer()
lig = 'ligand.sdf'
pro = 'protein.pdb'
featurizer.featurize([(lig, pro)])

output:
Failed to featurize datapoint 0.

What should I do?
Any help offered is appreciated!

[ErikZhang-9762]

I solved the problem.

The reason is that openmm and pdbfixer are not installed.

deepchem.utils.rdkit_utils.load_complex failed, but no any hints.

The following command fixes it:

mamba -c conda-forge openmm pdbfixer