Package AutoDock Vina, ADFR suite, Meeko, MGLTools into Docker Image.
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Updated
Sep 21, 2023
Package AutoDock Vina, ADFR suite, Meeko, MGLTools into Docker Image.
Computational Drug Screening Platform
A Bash script to submit batch jobs to ORCA, OpenBabel, MGLTools, and Autodock Vina. Automatically checks for syntax errors in ORCA input files, and can also identify ORCA runtime crashes. Organizes log files into individual directories, and creates an easy to read results summary text file. Created by Rac Mukkamala
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