HongYhong / DOCKPIPE

This is a whole pipeline for molecular docking and interaction analysis.

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DOCKPIPE

This is a whole pipeline for molecular docking and interaction analysis. Users only need to prepare the receptor directory and input a SMILES string of a chemical structure. The pipeline use vina to dock and plip to analyze the docking result. Outputs contain the picture of the site-view, interaction reports , pse files(pymol session file) and the protonated complex pdb file.

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This is a whole pipeline for molecular docking and interaction analysis.


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