GitHub - khamitovdr/docking-positions-verification: Pipeline for docking a library of ligands to a protein and verifying the results by comparing the docking positions with the position of the ligand from original structure.

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 8 Commits
input		input
intermediate_results		intermediate_results
output		output
.gitignore		.gitignore
Docking_positions_evaluation.ipynb		Docking_positions_evaluation.ipynb
LSalign		LSalign
build_model		build_model
fix_pdb.py		fix_pdb.py
leadfinder		leadfinder
ligand.mol		ligand.mol
lsalign_tools.py		lsalign_tools.py
optimize_ligand.py		optimize_ligand.py
requirements.txt		requirements.txt

About

Pipeline for docking a library of ligands to a protein and verifying the results by comparing the docking positions with the position of the ligand from original structure.