seq2minimize

This repository can be currently used for minimization of peptides

requirements: First Install these libraries

rdkit openmm Biopython

python main.py 1 AG(single letter code) 1(number of copies per dihedral)

Name		Name	Last commit message	Last commit date
Latest commit History 25 Commits
first_dock		first_dock
1iep_ligand.pdbqt		1iep_ligand.pdbqt
1iep_ligand_minimized.pdbqt		1iep_ligand_minimized.pdbqt
1iep_ligand_vina_out.pdbqt		1iep_ligand_vina_out.pdbqt
1iep_receptor.pdbqt		1iep_receptor.pdbqt
README.md		README.md
VINA_autodock_vis.ipynb		VINA_autodock_vis.ipynb
dunbrack_peptide_lib.csv		dunbrack_peptide_lib.csv
first_example.py		first_example.py
main.py		main.py
main1.py		main1.py
mol2pdb.py		mol2pdb.py