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Scripts for generating inputs for nci calculations and for submitting them in CRITIC2 software.

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Name		Name	Last commit message	Last commit date
Latest commit History 8 Commits
README.md		README.md
nci.py		nci.py
script_critic2		script_critic2
script_nci.sh		script_nci.sh

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nci_calculations

Scripts for generating inputs for nci calculations and for submitting them in CRITIC2 software.

With the .CUBE scripts in hands, fill the nci.py file.
Run nci.py file
Copy the script_critic2.sh and script_nci.sh files to the dir /nci_calculations
Run the script_nci.sh inside the /nci_calculations

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Scripts for generating inputs for nci calculations and for submitting them in CRITIC2 software.

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