Open RJ-Li opened 1 year ago
You can adjust the model file (https://github.com/gnina/models/blob/master/acs2018/default2018.model) to only use the labels you want in the loss function.
Hi, just ask you to make sure the built-in crossdock_default2018.caffemodel
is trained on crossdock2020 dataset
or PDBbind_v2019_refined-set
?
I only know its redocking power is tested on PDBbind_v2019_refined-set, and crossdock2020
is generated based on Pocketome.
The crossdock prefix means it was trained on the crossdocked set.
Have you trained the default2018.model on PDBbind_v2020/v2019? I read the article Three-Dimensional Convolutional Neural Networks and a CrossDocked Data Set for Structure-Based Drug Design
, which says you trained them on PDBbind_v2016
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, so I am searching for how to make it only for CNN_affinity.
But different papers have different types file format, such as in
data/PDBBind2016/Refined_types
: