cli13.json

{
  "jobType": "ACCJob",
  "steps": [
    {
      "jobType": "ACCJob",
      "params": [
        {
          "reference": "APP",
          "value": "ACC"
        },
        {
          "reference": "TASK",
          "value": "MeasureGeomDescriptors"
        },
        {
          "reference": "SMARTS",
          "value": "dist1 [#7] [Ru]"
        },
        {
          "reference": "VERBOSITY",
          "value": "7"
        },
        {
          "reference": "INFILE",
          "value": "../STRINGFROMCLI-mol.sdf"
        }
      ]
    },
    {
      "jobType": "ACCJob",
      "params": [
        {
          "reference": "APP",
          "value": "ACC"
        },
        {
          "reference": "TASK",
          "value": "PruneMolecules"
        },
        {
          "reference": "OUTFILE",
          "value": "STRINGFROMCLI-pruned.sdf"
        },
        {
          "reference": "SMARTS",
          "value": "[#6]~[#7]"
        },
        {
          "reference": "VERBOSITY",
          "value": "6"
        },
        {
          "reference": "INFILE",
          "value": "../STRINGFROMCLI-mol.sdf"
        }
      ]
    },
    {
      "jobType": "ACCJob",
      "params": [
        {
          "reference": "APP",
          "value": "ACC"
        },
        {
          "reference": "TASK",
          "value": "MeasureGeomDescriptors"
        },
        {
          "reference": "SMARTS",
          "value": "dist2 [$([#6]~[Ru])] [Ru]\ndist3 [#7] [Ru]"
        },
        {
          "reference": "VERBOSITY",
          "value": "7"
        },
        {
          "reference": "INFILE",
          "value": "STRINGFROMCLI-pruned.sdf"
        }
      ]
    },
    {
      "jobType": "ACCJob",
      "params": [
        {
          "reference": "APP",
          "value": "ACC"
        },
        {
          "reference": "TASK",
          "value": "PruneMolecules"
        },
        {
          "reference": "OUTFILE",
          "value": "STRINGFROMCLI-pruned-2.sdf"
        },
        {
          "reference": "SMARTS",
          "value": "[#17]"
        },
        {
          "reference": "VERBOSITY",
          "value": "6"
        },
        {
          "reference": "INFILE",
          "value": "STRINGFROMCLI-pruned.sdf"
        }
      ]
    }
  ]
}