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1. Openbabel-Automation Openbabel-Automation Public

   This automation script facilitates the conversion of chemical compounds from one file format to another using Open Babel.

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2. AutoDock-Automation AutoDock-Automation Public

   This script automates the molecular docking process using AutoDock. It performs a series of steps to prepare and dock ligands against a protein receptor, handling multiple ligands in the current di…

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3. AutoDock-GPU-Automation AutoDock-GPU-Automation Public

   This Bash script automates molecular docking using AutoDock-GPU, enabling high-throughput docking simulations with accelerated performance by leveraging GPU capabilities. It efficiently processes m…

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4. Unidock-Vina-screening Unidock-Vina-screening Public

   The scripts automate virtual screening and post-processing of ligands using Unidock (Vina-GPU). The first script performs GPU-accelerated docking of ligands against a receptor and stores results, w…

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5. Autodock-Vina-screening Autodock-Vina-screening Public

   This script automates virtual screening of ligands against a receptor using AutoDock Vina. It efficiently processes ligands in parallel, generates docking results, and provides tools for sorting an…

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