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1. Batch-ORCA-Script Batch-ORCA-Script Public

   A Bash script to submit batch jobs and batch OpenMPI jobs to the ab initio ORCA software. Automatically checks for syntax errors in input files, and can also identify ORCA runtime crashes. Provides…

   Shell 1

2. gigo-HackMIT22 gigo-HackMIT22 Public

   Waste image classification platform to promote sustainability | Created at HackMIT 2022

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3. AutoDockVina-BatchSubmission AutoDockVina-BatchSubmission Public

   Forked from bhaveshashok/AutoDockVina-BatchSubmission

   A simple batch submission script to submit jobs to AutoDock Vina on Linux and MacOS developed by Bhavesh Ashok.

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4. Batch-HTVS Batch-HTVS Public

   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…

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5. KRAS-Benzimidazole-Design KRAS-Benzimidazole-Design Public

   Development and Structure-Activity Relationship (SAR) of Novel Benzimidazole KRAS Inhibitors: Supplementary Files

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6. Smiles-to-ORCA Smiles-to-ORCA Public

   A script that converts a grouping of SMILES fragments to ORCA inputs.

   Shell