Chemaxon · Schema

CalculatorsStructureRequestPkaRequest

Json structure that contains the structure and the needed parameters.

CompanyCheminformaticsChemistryDrug DiscoveryLife SciencesMolecular ModelingSoftware Development Kits

Properties

Name	Type	Description
inputFormat	string	the input format and options
micro	boolean	Sets micro pKa calculation.
outputFormat	string	The output format and options.
outputStructureIncluded	boolean
pKaLowerLimit	number
pKaUpperLimit	number
prefix	string
structure	string	the molecule string
temperature	number
types	string	Comma-separated list of results to calculated. Possible values: pKa, acidic, basic. Default: pKa

View JSON Schema on GitHub

JSON Schema

{
  "$schema": "https://json-schema.org/draft/2020-12/schema",
  "$id": "https://artifacts.apis.io/chemaxon/json-schema/chemaxon-calculators-structure-request-pka-request-schema.json",
  "title": "CalculatorsStructureRequestPkaRequest",
  "description": "Json structure that contains the structure and the needed parameters.",
  "x-generated": "2026-11-03",
  "x-method": "derived",
  "x-generator": "derive-json-schema.py",
  "x-source": "openapi/chemaxon-calculations-openapi.yml#/components/schemas/CalculatorsStructureRequestPkaRequest",
  "properties": {
    "inputFormat": {
      "type": "string",
      "description": "the input format and options"
    },
    "micro": {
      "type": "boolean",
      "default": false,
      "description": "Sets micro pKa calculation."
    },
    "outputFormat": {
      "type": "string",
      "default": "mrv",
      "description": "The output format and options."
    },
    "outputStructureIncluded": {
      "type": "boolean",
      "default": false
    },
    "pKaLowerLimit": {
      "type": "number",
      "format": "double",
      "default": -20.0
    },
    "pKaUpperLimit": {
      "type": "number",
      "format": "double",
      "default": 10.0
    },
    "prefix": {
      "type": "string",
      "default": "DYNAMIC",
      "enum": [
        "STATIC",
        "DYNAMIC"
      ]
    },
    "structure": {
      "type": "string",
      "description": "the molecule string"
    },
    "temperature": {
      "type": "number",
      "format": "double",
      "default": 298.0
    },
    "types": {
      "type": "string",
      "description": "Comma-separated list of results to calculated. Possible values: pKa, acidic, basic. Default: pKa"
    }
  },
  "required": [
    "structure"
  ]
}

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