AutoCompChem/test/cli16.json at main · denoptim-project/AutoCompChem · GitHub

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{
  "jobType": "ACCJob",
  "steps": [
    {
      "jobType": "ACCJob",
      "params": [
        {
          "reference": "TASK",
          "value": "imposeConnectionTable"
        },
        {
          "reference": "reference",
          "value": "../cli16-ref.sdf"
        },
        {
          "reference": "INFILE",
          "value": "../STRINGFROMCLI.xyz"
        },
        {
          "reference": "VERBOSITY",
          "value": 6
        }
      ]
    },
    {
      "jobType": "ACCJob",
      "params": [
        {
          "reference": "TASK",
          "value": "PruneMolecules"
        },
        {
          "reference": "SMARTS",
          "value": "[$([#1][#6]1([#1])[#6]([#1])([#15])AAA1)] [$([#6]1([#1])([#1])A[#6]([#1])([#15])AA1)] [$([#1][#6]1([#1])A[#6]([#1])([#15])AA1)] [$([#6]1([#1])([#1])AA[#6]([#1])([#15])A1)] [$([#1][#6]1([#1])AA[#6]([#1])([#15])A1)]"
        },
        {
          "reference": "VERBOSITY",
          "value": 6
        }
      ]
    },
    {
      "jobType": "ACCJob",
      "params": [
        {
          "reference": "APP",
          "value": "ACC"
        },
        {
          "reference": "TASK",
          "value": "editAtoms"
        },
        {
          "reference": "SMARTS",
          "value": "[$([#6;X1]-[#6]-[#15])] element F"
        },
        {
          "reference": "VERBOSITY",
          "value": 6
        }
      ]
    },
    {
      "jobType": "ACCJob",
      "params": [
        {
          "reference": "TASK",
          "value": "prepareInputGaussian"
        },
        {
          "reference": "pathnameOutput",
          "value": "truncated_STRINGFROMCLI.inp"
        },
        {
          "reference": "jobDetailsFile",
          "value": "../cli16-g16.json"
        },
        {
          "reference": "noJsonOutput",
          "value": "false"
        }
      ]
    }
  ]
}