AutoCompChem/examples/sequential.json at main · denoptim-project/AutoCompChem · GitHub

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{
  "jobType": "ACCJob",
  "steps": [
    {
      "jobType": "ACCJob",
      "params": [
        {
          "reference": "task",
          "value": "mutateAtoms"
        },
        {
          "reference": "SMARTS",
          "value": "[Cl] element Br"
        },
        {
          "reference": "inFile",
          "value": "mol.sdf"
        },
        {
          "reference": "outFile",
          "value": "mol_atomEdited.sdf"
        }
      ]
    },
    {
      "jobType": "ACCJob",
      "params": [
        {
          "reference": "task",
          "value": "editBonds"
        },
        {
          "reference": "SMARTS",
          "value": "[$([#6]~[#7])]-[Ru] order: Double"
        },
        {
          "reference": "inFile",
          "value": "mol.sdf"
        },
        {
          "reference": "outFile",
          "value": "mol_bondEdited.sdf"
        }
      ]
    }
  ]
}