luwei0917 / DynamicBind

repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model

Geek Repo:Geek Repo

Github PK Tool:Github PK Tool

What is the data group "remove" in the given "d3_with_clash_info.csv" file?

resistzzz opened this issue · comments

In the given "d3_with_clash_info.csv" file, I find that number of 1072 samples are tagged as "remove" in the "group" column, rather than "train/valid/test". Why these samples are tagged as "remove"? Are these samples used for training?

I don't think 'removed' files could be used for training.
There could be multiple reasons... For example, one could not be sanitized?