pubchem_get_compound_3d_structure

Parameters schema

{
  "type": "object",
  "$schema": "http://json-schema.org/draft-07/schema#",
  "required": [
    "cid"
  ],
  "properties": {
    "cid": {
      "type": "integer",
      "maximum": 9007199254740991,
      "description": "PubChem Compound ID. Resolve from name/SMILES with pubchem_search_compounds.",
      "exclusiveMinimum": 0
    },
    "format": {
      "enum": [
        "sdf",
        "json"
      ],
      "type": "string",
      "default": "json",
      "description": "Output format. \"json\" (default) returns parsed atoms and bonds. \"sdf\" returns the raw V2000 SDF text for passthrough to other tools."
    },
    "maxAtoms": {
      "type": "integer",
      "maximum": 9007199254740991,
      "description": "Cap the atoms returned in the format=\"json\" preview. atomCount always reports the full total; omitted rows are disclosed via the truncated/shownAtoms enrichment. Defaults to the first 200 atoms.",
      "exclusiveMinimum": 0
    },
    "maxBonds": {
      "type": "integer",
      "maximum": 9007199254740991,
      "description": "Cap the bonds returned in the format=\"json\" preview. bondCount always reports the full total; omitted rows are disclosed via the truncated/shownBonds enrichment. Defaults to the first 200 bonds.",
      "exclusiveMinimum": 0
    },
    "includeRawSdf": {
      "type": "boolean",
      "default": false,
      "description": "For format=\"sdf\", return the complete raw V2000 SDF even when it exceeds the safe line cap. Default false: an SDF longer than 500 lines is line-capped with disclosure. No effect when format=\"json\"."
    },
    "includeAlternateConformerIds": {
      "type": "boolean",
      "default": false,
      "description": "List the IDs of additional computed conformers beyond the default. Adds one extra API call. Default: false."
    }
  }
}

• Data resourcePubChem PUG REST API

  NCBI · science

  name mention0.85

Parent server