CalculatorsStructureRequestTopologyAnalyserRequest

{
  "$schema": "https://json-schema.org/draft/2020-12/schema",
  "$id": "https://artifacts.apis.io/chemaxon/json-schema/chemaxon-calculators-structure-request-topology-analyser-request-schema.json",
  "title": "CalculatorsStructureRequestTopologyAnalyserRequest",
  "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/CalculatorsStructureRequestTopologyAnalyserRequest",
  "properties": {
    "aliphaticRingSize": {
      "type": "integer",
      "format": "int32",
      "default": 0,
      "description": "Size of the aliphatic rings which should be counted in aliphatic ring count. (If 0 then all aliphatic rings are counted.)"
    },
    "aromaticRingSize": {
      "type": "integer",
      "format": "int32",
      "default": 0,
      "description": "Size of the aromatic rings which should be counted in aromatic ring count. (If 0 then all aromatic rings are counted.)"
    },
    "aromatizationMethod": {
      "type": "string",
      "default": "GENERAL",
      "description": "Unit to express solubility",
      "enum": [
        "GENERAL",
        "BASIC",
        "LOOSE"
      ]
    },
    "carboRingSize": {
      "type": "integer",
      "format": "int32",
      "default": 0,
      "description": "Size of the carbo rings which should be counted in carbo ring count. (If 0 then all carbo rings are counted.)"
    },
    "fusedAliphaticRingSize": {
      "type": "integer",
      "format": "int32",
      "default": 0,
      "description": "Size of the fused aliphatic rings which should be counted in fused aliphatic ring count. (If 0 then all fused aliphatic rings are counted.)"
    },
    "fusedAromaticRingSize": {
      "type": "integer",
      "format": "int32",
      "default": 0,
      "description": "Size of the fused aromatic rings which should be counted in fused aromatic ring count. (If 0 then all fused aromatic rings are counted.)"
    },
    "heteroAliphaticRingSize": {
      "type": "integer",
      "format": "int32",
      "default": 0,
      "description": "Size of the hetero aliphatic rings which should be counted in hetero aliphatic ring count. (If 0 then all hetero aliphatic rings are counted.)"
    },
    "heteroAromaticRingSize": {
      "type": "integer",
      "format": "int32",
      "default": 0,
      "description": "Size of the hetero aromatic rings which should be counted in hetero aromatic ring count. (If 0 then all hetero aromatic rings are counted.)"
    },
    "heteroRingSize": {
      "type": "integer",
      "format": "int32",
      "default": 0,
      "description": "Size of the hetero rings which should be counted in hetero ring count. (If 0 then all hetero rings are counted.)"
    },
    "inputFormat": {
      "type": "string",
      "description": "the input format and options"
    },
    "operations": {
      "type": "string",
      "description": "            Comma separated list of operations. null or empty means all operations. Available operations:\n* aliphaticAtomCount: number of atoms in the molecule having no aromatic bond (excluding hydrogens),\n* aliphaticBondCount: number of non-aromatic bonds in the molecule (excluding bonds of hydrogen atoms),\n* aliphaticRingCount: number of those rings in the molecule that have non-aromatic bonds (SSSR based),\n* aliphaticRings: those rings in the molecule that have non-aromatic bonds (SSSR based),\n* allAtomCount: number of atoms in the molecule including hydrogens,\n* aromaticAtomCount: number of atoms in the molecule having aromatic bonds,\n* aromaticBondCount: number of aromatic bonds in the molecule,\n* aromaticRingCount: number of aromatic rings in the molecule (this number is calculated from the smallest set of smallest aromatic rings (SSSAR), which might contain rings which are not part of the standard SSSR ring set; as a consequence, the sum of the aliphatic ring count and the aromatic ring count can sometimes be greater than the ring count value; the difference is the signal of a macroaromatic ring system),\n* aromaticRings: aromatic rings in the molecule,\n* asymmmetricAtoms: the asymmetric atoms (having four different ligands),\n* balabanIndex: the Balaban distance connectivity of the molecule, which is the average distance sum connectivity,\n* bondCount: number of bonds in the molecule including bonds of hydrogen atoms,\n* carboAliphaticRingCount: number of aliphatic rings containing only carbon atoms,\n* carboAromaticRingCount: number of aromatic rings containing only carbon atoms (SSSAR based),\n* carboRings: rings containing only carbon atoms,\n* carboRingCount: number of rings containing only carbon atoms,\n* chainAtomCount:  number of chain atoms (non-ring atoms excluding hydrogens),\n* chainBondCount: number of chain bonds (non-ring bonds excluding bonds of hydrogen atoms),\n* chiralCenterCount: the number of tetrahedral stereogenic centers (this function identifies two chiral centers in 1,4-dimethylcyclohexane, which does not contain asymmetric atoms),\n* chiralCenters: tetrahedral stereogenic centers (this function identifies two chiral centers in 1,4-dimethylcyclohexane, which does not contain asymmetric atoms),\n* coloredLargestConjugatedSystem: the structure in which the atoms of largest conjugated system are colored,\n* cyclomaticNumber: the smallest number of bonds which must be removed so that no circuit remains (also known as circuit rank),\n* distanceDegree: the sum of the corresponding row values in the distance matrix for each atom,\n* eccentricity: the greatest value in the corresponding row of the distance matrix for each atom,\n* fragmentCount: number of fragments in the sketch,\n* fsp3:  number of sp3 hybridized carbons divided by the total carbon count,\n* fusedAliphaticRingCount: number of aliphatic rings having common bonds with other rings,\n* fusedAliphaticRings: aliphatic rings having common bonds with other rings,\n* fusedAromaticRingCount: number of aromatic rings having common bonds with other rings,\n* fusedAromaticRings: aromatic rings having common bonds with other rings,\n* fusedRingCount: number of fused rings in the molecule (having common bonds),\n* hararyIndex: half-sum of the off-diagonal elements of the reciprocal molecular distance matrix of the molecule,\n* heteroAliphaticRingCount: number of aliphatic heterocycles in the molecule,\n* heteroAliphaticRings: aliphatic heterocycles in the molecule,\n* heteroAromaticRingCount: number of aromatic heterocycles in the molecule,\n* heteroAromaticRings: aromatic heterocycles in the molecule,\n* heteroRingCount: number of rings containing hetero atom(s),\n* heteroRings: rings containing hetero atom(s),\n* hyperWienerIndex: a variant of the Wiener index,\n* isConnectedGraph: determines if the structure is a connected graph or not (if there is a path from any node to any other node in the graph)\n* largestConjugatedSystem: the largest conjugated system in the structure,\n* largestConjugatedSystemSize: the largest conjugated system size (number of pi electron pairs),\n* largestRing: the largest ring in the molecule,\n* largestRingSize: size of the largest ring in the molecule,\n* largestRingSizeOfAtom: the size of largest ring containing the specified atom,\n* largestRingSystem: rings in the largest ring system,\n* largestRingSystemSize: number of rings in the largest ring system,\n* plattIndex: sum of the edge degrees of a molecular graph,\n* possibleCTBondCount: counts the double bonds that can be CIS / TRANS\n* possibleCTBonds: lists the double bonds that can be CIS / TRANS\n* randicIndex: harmonic sum of the geometric means of the node degrees for each edge,\n* ringAtomCount: number of ring atoms,\n* ringBondCount: number of ring bonds,\n* ringCount: number of rings in the molecule (this calculation is based on SSSR (Smallest Set of Smallest Rings)),\n* ringCountOfAtom: the number of rings (SSSR smallest set of smallest rings) an atom is part of,\n* rings: the rings in the structure,\n* ringSystems: disjunct ring systems,\n* ringSystemCount: number of disjunct ring systems,\n* rotatableBondCount: number of rotatable bonds in the molecule (unsaturated bonds, and single bonds connected to hydrogens or terminal atoms, single bonds of amides, sulphonamides and those connecting two hindered aromatic rings (having at least three ortho substituents) are considered non-rotatable),\n* smallestRing: the smallest ring in the molecule,\n* smallestRingSize: size of the smallest ring in the molecule,\n* smallestRingSizeOfAtom: size of smallest ring containing the specified atom,\n* smallestRingSystem: rings in the smallest ring system,\n* smallestRingSystemSize: number of rings in the smallest ring system,\n* stereoDoubleBondCount: number of double bonds with defined stereochemistry,\n* stericEffect: topological steric effect index (TSEI) of an atom calculated from the covalent radii values and topological distances (the stericEffectIndex is related to the steric hindrance of the given atom),\n* szegedIndex: the Szeged index extends the Wiener index for cyclic graphs by counting the number of atoms on both sides of each bond (those atoms only which are nearer to the given side of the bond than to the other), and sum these counts,\n* wienerIndex: the average topological atom distance (half of the sum of all atom distances) in the molecule\n* wienerPolarity: the number of 3 bond length distances in the molecule."
    },
    "outputFormat": {
      "type": "string",
      "default": "mrv",
      "description": "The output format and options."
    },
    "ringSize": {
      "type": "integer",
      "format": "int32",
      "default": 0,
      "description": "Size of the ring to count. (If 0 then all rings are counted.)"
    },
    "ringSystemSize": {
      "type": "integer",
      "format": "int32",
      "default": 0,
      "description": "Size of the ring system to count. (If 0 then all ring systems are counted.)"
    },
    "structure": {
      "type": "string",
      "description": "the molecule string"
    }
  },
  "required": [
    "structure"
  ]
}