Name		Name	Last commit message	Last commit date
Latest commit History 4 Commits
.ipynb_checkpoints		.ipynb_checkpoints
Jupyter_Dock		Jupyter_Dock
fingerprints_xml		fingerprints_xml
5gs4.pdbqt		5gs4.pdbqt
5gs4_clean.pdb		5gs4_clean.pdb
5gs4_ligand_vina_out.pdbqt		5gs4_ligand_vina_out.pdbqt
5gs4_ligand_vina_out.sdf		5gs4_ligand_vina_out.sdf
README.md		README.md
Substructure.csv		Substructure.csv
Substructure.csv.log		Substructure.csv.log
environment.yml		environment.yml
ligand.pdbqt		ligand.pdbqt
ligand_clean.sdf		ligand_clean.sdf
main.ipynb		main.ipynb
molecule.smi		molecule.smi
padel_model.joblib		padel_model.joblib