Programmatically adding hydrogen and remove water to multiple PDB files
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4 months ago
gundalav ▴ 360

I'm trying to dock a ligand to several hundred PDB file (receptors). I thus need to prepare the those PDB files like removing water and adding hydrogen.

I can do that manually using Autodock or Pymol. But it's too troublesome. Is there a way to do it programmatically with Python or R or any command line procedure?

docking pdb python structure • 174 views
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