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.

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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.

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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

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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.

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