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Update schema.json for atom query specific properties #3323

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AKZhuk opened this issue Sep 14, 2023 · 1 comment · Fixed by #3314
Closed

Update schema.json for atom query specific properties #3323

AKZhuk opened this issue Sep 14, 2023 · 1 comment · Fixed by #3314

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@AKZhuk
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AKZhuk commented Sep 14, 2023

Background
Some of the SMARTS features should be described in schema.json

Solution
Add following properties into schema.json:

All properties should be added into new "queryProperties" group in Atom

  • Aromaticity
    • name: aromaticity
    • type: string
    • enum: ["aromatic", "aliphatic"]
  • Degree
    • name: degree
    • type: integer
    • minimum: 0
    • maximum: 6
  • Ring membership
    • name: ringMembership
    • type: integer
    • minimum: 0
    • maximum: 5
  • Ring size
    • name: ringSize
    • type: integer
    • minimum: 0
    • maximum: 5
  • Connectivity
    • name: connectivity
    • type: integer
    • minimum: 0
    • maximum: 5
  • Ring connectivity
    • name: ringConnectivity
    • type: integer
    • minimum: 0
    • maximum: 5
  • Atomic mass
    • name: atomicMass
    • type: integer
    • minimum: 0
    • maximum: 1000
  • Chirality
    • name: chirality
    • type: string
    • enum: ["clockwise", "anticlockwise"]
  • Custom Query
    • name: customQuery
    • type: string
@AliaksandrDziarkach
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implicitHCount already in schema.

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