Blind_docking

Installation

conda create -n blind_docking python==3.10 numpy 
conda activate blind_docking
conda install vina==1.2.3 -c conda-forge
pip install biopandas

python equi_bind_diffdock_box_vina.py

Then results including original output poses and RMSDs will be in the results folder.

Name		Name	Last commit message	Last commit date
Latest commit History 5 Commits
diffdock/results0129		diffdock/results0129
input		input
results/32_vina_diffdock_box_pdbqt_vina_seed666_normal30_date0217		results/32_vina_diffdock_box_pdbqt_vina_seed666_normal30_date0217
.gitignore		.gitignore
README.md		README.md
equi_bind_diffdock_box_vina.py		equi_bind_diffdock_box_vina.py
rmsdfn.py		rmsdfn.py