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gnina
Trained caffe models
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....
Hi Developer, I see there are 5 default built-in models, including "redock_default2018_2","general_default2018_3", "crossdock_default2018" and 2 "Dense" models. It looks the redock model was built from the "redock" subset in Crossdock2020...
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...
Hello developers! I saw the format of types for training both CNN_score and CNN_affinity needs rmsd and affinity label, but I don't wanna train or use CNN_score in my work,...
I find in the paper that ProBis is used to avoid highly-similar target appear both in TRAIN and TEST files. But what is the point of totally avoiding the test-set...
In the PDBbind2016 data directory, I see the following files that seems to be used in your training project. `_nowat.pdb -- Receptor structure with all HETATOMS removed` I was wondering...
### when use *_min poses as part of the training set I noticed that in *.types files in PDBbind2016, you use *_min poses as part of the train data. Then...
I wanted to flag some oddities with the PDBBind2016 dataset. I've tried to recompute the RMSDs and have noticed a very large fraction do not match the data. One particularly...
I am trying to understand the CrossDocked2020 dataset. In the dataset there are multiple ligands poses associated with a given receptor. For example, I am showing receptor and ligand file...
