AutoCompChem/test/cli15-a.json at main · denoptim-project/AutoCompChem · GitHub

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{
  "jobType": "ACCJob",
  "steps": [
    {
      "jobType": "ACCJob",
      "params": [
        {
          "reference": "APP",
          "value": "ACC"
        },
        {
          "reference": "TASK",
          "value": "MeasureGeomDescriptors"
        },
        {
          "reference": "SMARTS",
          "value": "[#7] [Ru] name=dist1"
        },
        {
          "reference": "VERBOSITY",
          "value": "7"
        },
        {
          "reference": "INFILE",
          "value": "../cli15-mol.sdf"
        }
      ]
    },
    {
      "jobType": "ACCJob",
      "params": [
        {
          "reference": "APP",
          "value": "ACC"
        },
        {
          "reference": "TASK",
          "value": "editAtoms"
        },
        {
          "reference": "SMARTS",
          "value": " [$([#6]~[Ru])] Element: Si\n[Ru] Element: Fe"
        },
        {
          "reference": "VERBOSITY",
          "value": "7"
        },
        {
          "reference": "INFILE",
          "value": "../cli15-mol.sdf"
        },
        {
          "reference": "OutFile",
          "value": "cli15-molMod.sdf"
        }
      ]
    },
    {
      "jobType": "ACCJob",
      "params": [
        {
          "reference": "APP",
          "value": "ACC"
        },
        {
          "reference": "TASK",
          "value": "MeasureGeomDescriptors"
        },
        {
          "reference": "SMARTS",
          "value": "[Si] [Fe] name=dist2\n[Si] [#7] name=dist3"
        },
        {
          "reference": "VERBOSITY",
          "value": "7"
        },
        {
          "reference": "INFILE",
          "value": "cli15-molMod.sdf"
        }
      ]
    }
  ]
}