Training data format about ligan HOT 2 CLOSED

(1) The provided types files contain filtered poses that all have RMSD < 2A, so the number of lines in the train0 file is the number of protein-ligand pairs in the training set.
(2) Sure. The columns are:

1. binary label indicating if the pose is less than 2A RMSD from crystal pose
2. binding affinity (0.0 if not available)
3. RMSD from crystal pose
4. path to receptor file, relative to data root
5. path to ligand file, relative to data root
6. vina energy (after the hash symbol)

from ligan.

Hi @mattragoza, Thank you for the response and sorry for my late reply. This solves my question.

from ligan.