Kerro
Kerro
If I install gnina using Docker in linux, can I train the CNN scoring models on my own data-set and test the results? I guess I can still use train.py...
### Issue summary I've tried many times installing molgrid in conda but finally find it is not correct to install molgrid in python3.8+ environment So now I install molgrid in...
When I use ADFR to process pocket.pdb of PDBbind dataset, there are four pocket files fail to be processed: ``` 3ijh_mutate2_pocket:B:ALA100C:C and 3ijh_mutate2_pocket:B:ALA100C:C have the same coordinates Traceback (most recent...
As the paper `Protein−Ligand Scoring with Convolutional Neural Networks` says: `The performance of trained CNN models were evaluated by 3-fold cross-validation for both the pose prediction and virtual screening tasks....
I use the built-in model `--cnn crossdock_default2018` to dock my dataset firstly to get original results, and then I want to train this model using my own datasets, but I...