Popular repositories

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…

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2. gigo-HackMIT22 gigo-HackMIT22 Public

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3. AutoDockVina-BatchSubmission AutoDockVina-BatchSubmission Public

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   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

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

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

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