Created
April 16, 2016 07:18
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| #!/bin/csh | |
| # Molget: cshell script to get coordinates from chemical name using Babel and Cactus | |
| # usage: ./molget methane | |
| # (remember to "chmod 755 molget) | |
| # | |
| set molecule = $argv[1] | |
| curl https://cactus.nci.nih.gov/chemical/structure/$molecule/smiles -o $molecule.smi | |
| babel -ismi $molecule.smi -oxyz $molecule.xyz --gen3D |
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Github: https://github.com/jensengroup/molget