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Add new query properties support to KET format #1285

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AliaksandrDziarkach opened this issue Sep 21, 2023 · 0 comments · Fixed by #1286
Closed

Add new query properties support to KET format #1285

AliaksandrDziarkach opened this issue Sep 21, 2023 · 0 comments · Fixed by #1286
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@AliaksandrDziarkach
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Add json read/write support for next atom query properties:

        "queryProperties": {
          "type": "object",
          "properties": {
            "aromaticity": {
              "type": "string",
              "enum": ["aromatic", "aliphatic"]
            },
            "degree": {
              "type": "integer",
              "minimum": 0,
              "maximum": 6
            },
            "ringMembership": {
              "type": "integer",
              "minimum": 0,
              "maximum": 5
            },
            "ringSize": {
              "type": "integer",
              "minimum": 0,
              "maximum": 5
            },
            "connectivity": {
              "type": "integer",
              "minimum": 0,
              "maximum": 5
            },
            "ringConnectivity": {
              "type": "integer",
              "minimum": 0,
              "maximum": 5
            },
            "atomicMass": {
              "type": "integer",
              "minimum": 0,
              "maximum": 1000
            },
            "chirality": {
              "type": "string",
              "enum": ["clockwise", "anticlockwise"]
            },
            "customQuery": {
              "type": "string"
            }
          }
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