monomer-database-source/schema/monomers.schema.json at main · ProteinQure/monomer-database-source · GitHub

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{
  "$schema": "https://json-schema.org/draft/2020-12/schema",
  "$id": "https://raw.githubusercontent.com/ProteinQure/monomer-database-source/main/schema/monomers.schema.json",
  "title": "Monomers",
  "description": "An array of monomer records used by the ProteinQure monomer database.",
  "type": "array",
  "minItems": 1,
  "items": {
    "type": "object",
    "additionalProperties": false,
    "required": [
      "PQ_SYMBOL",
      "FULL_NAME",
      "IUPAC_CONDENSED",
      "IUPAC",
      "TYPE",
      "CLASS",
      "ANALOG",
      "MOL_WT",
      "LOGP",
      "TPSA",
      "POPULARITY",
      "PROTECTED",
      "SMILES",
      "INCHIKEY"
    ],
    "properties": {
      "PQ_SYMBOL": {
        "description": "Unique, user-visible ProteinQure identifier for the monomer.",
        "type": "string",
        "minLength": 1
      },
      "FULL_NAME": {
        "description": "Full name of the monomer.",
        "type": "string",
        "minLength": 1
      },
      "IUPAC_CONDENSED": {
        "description": "Condensed IUPAC name of the monomer, or null when no condensed name is available.",
        "type": [
          "string",
          "null"
        ],
        "minLength": 1
      },
      "IUPAC": {
        "description": "Full systematic IUPAC name of the monomer.",
        "type": "string",
        "minLength": 1
      },
      "TYPE": {
        "description": "High-level monomer role: Backbone, N-term cap, C-term cap, or Modification.",
        "type": "string",
        "minLength": 1
      },
      "CLASS": {
        "description": "Backbone class, such as alpha, beta, gamma, delta, or epsilon; classes that only restate a terminal-cap type are displayed as blank in the UI.",
        "type": "string",
        "minLength": 1
      },
      "ANALOG": {
        "description": "Three-letter code of the monomer's canonical natural amino-acid analogue; X indicates no natural analogue.",
        "type": "string",
        "minLength": 1
      },
      "MOL_WT": {
        "description": "Average molecular weight of the free monomer, in daltons (Da).",
        "type": "number",
        "exclusiveMinimum": 0
      },
      "LOGP": {
        "description": "Calculated octanol/water partition coefficient (cLogP); higher values indicate greater lipophilicity. Unitless.",
        "type": "number"
      },
      "TPSA": {
        "description": "Topological polar surface area (tPSA), in square ångströms (Å²); a proxy for hydrogen-bonding capacity and membrane permeability.",
        "type": "number",
        "minimum": 0
      },
      "POPULARITY": {
        "description": "Estimate of how widely the monomer is used, from 0 to 100, combining commercial availability with occurrences in public structure and bioactivity databases; treat it as a lower bound because unchecked sources count as zero.",
        "type": "number",
        "minimum": 0,
        "maximum": 100
      },
      "PROTECTED": {
        "description": "Whether at least one vendor-listed protected variant is available, represented as the uppercase string TRUE or FALSE.",
        "type": "string",
        "enum": [
          "TRUE",
          "FALSE"
        ]
      },
      "SMILES": {
        "description": "SMILES structure representation of the unprotected monomer.",
        "type": "string",
        "minLength": 1
      },
      "INCHIKEY": {
        "description": "Standard InChIKey used as an exact-match structure identifier.",
        "type": "string",
        "pattern": "^[A-Z]{14}-[A-Z]{10}-[A-Z]$"
      }
    }
  }
}