Sumit Kumar

DGL for CUDA 12.0

14

Hi, the remote server of my institute has CUDA 12.0. Is it possible to use DGL on this server since there's no official release for cu120 yet?

RuntimeError on generating descriptors

1

Hi, I always get a runtime error on generating descriptors. I have a file of 7000 molecules with their smile entries. It stops after a few SMILES and gives runtime...

Regarding Activity Comment

1

Hi there, I came across several inhibitors for estrogen receptor alpha where the activity comment does not comply with the standard or pChembl values. For instance, a good inhibitor is...

Feature Labels for MolGraphConvFeaturizer

10

## ❓ Questions & Help Hi, I need help labeling the feature names of MolGraphConvFeaturizer. I went through the code and found the features. Please correct me where my count...