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Chemical Details API Reference

pycomptox.chemical.details.ChemicalDetails

Bases: CachedAPIClient

A class for retrieving detailed chemical information from the CompTox Dashboard API.

This class provides methods to get comprehensive chemical data including: - Chemical identifiers and names - Chemical structures (SMILES, InChI) - Physical and chemical properties - Assay information - Related data sources

Attributes:

Name Type Description
api_key str

The API key for accessing the CompTox Dashboard API.
base_url str

The base URL for the CompTox API.
session Session

A requests session for making API calls.
time_delay_between_calls float

Minimum time delay (in seconds) between API calls.
_last_call_time float

Timestamp of the last API call.
use_cache bool

Whether to use caching by default.
Source code in src/pycomptox/chemical/details.py 
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class ChemicalDetails(CachedAPIClient):
    """
    A class for retrieving detailed chemical information from the CompTox Dashboard API.

    This class provides methods to get comprehensive chemical data including:
    - Chemical identifiers and names
    - Chemical structures (SMILES, InChI)
    - Physical and chemical properties
    - Assay information
    - Related data sources

    Attributes:
        api_key (str): The API key for accessing the CompTox Dashboard API.
        base_url (str): The base URL for the CompTox API.
        session (requests.Session): A requests session for making API calls.
        time_delay_between_calls (float): Minimum time delay (in seconds) between API calls.
        _last_call_time (float): Timestamp of the last API call.
        use_cache (bool): Whether to use caching by default.
    """

    def __init__(
        self, 
        api_key: Optional[str] = None, 
        base_url: str = "https://comptox.epa.gov/ctx-api",
        time_delay_between_calls: float = 0.0,
        **kwargs
    ):
        """
        Initialize the ChemicalDetails client.

        Args:
            api_key (str, optional): The API key for accessing the CompTox Dashboard API.
                If not provided, the function will attempt to load it from:
                1. COMPTOX_API_KEY environment variable
                2. Saved configuration file (use save_api_key() to set)
            base_url (str, optional): The base URL for the API. 
                Defaults to "https://comptox.epa.gov/ctx-api".
            time_delay_between_calls (float, optional): Minimum time delay (in seconds) 
                between consecutive API calls. Defaults to 0.0 (no delay).
            **kwargs: Additional arguments for CachedAPIClient (cache_manager, use_cache)

        Raises:
            ValueError: If no API key is provided and none can be loaded.

        Example:
            >>> # Using saved API key
            >>> client = ChemicalDetails()

            >>> # With explicit API key
            >>> client = ChemicalDetails(api_key="your_api_key")

            >>> # With rate limiting
            >>> client = ChemicalDetails(time_delay_between_calls=0.5)
        """
        super().__init__(
            api_key=api_key,
            base_url=base_url,
            time_delay_between_calls=time_delay_between_calls,
            **kwargs
        )

    def data_by_dtxsid_batch(
        self, 
        dtxsids: List[str],
        projection: Optional[ProjectionType] = None,
        use_cache: Optional[bool] = None
    ) -> List[Dict[str, Any]]:
        """
        Get detailed data for a batch of DTXSIDs.

        POST /chemical/detail/search/by-dtxsid/
        Besides batch of the values, the user can also define projection (set of attributes to return).
        Maximum 1000 DTXSIDs per request.

        Example:
            curl -X POST "https://comptox.epa.gov/ctx-api/chemical/detail/search/by-dtxsid/" \\
                -H 'accept: application/json'\\
                -H 'content-type: application/json' \\
                -d '["DTXSID7020182"]' 

        Args:
            dtxsids (List[str]): List of DSSTox Substance Identifiers. Maximum 1000 per request.
            projection (ProjectionType, optional): Set of attributes to return. Options:
                - "chemicaldetailstandard": Standard chemical details
                - "chemicalidentifier": Chemical identifiers only
                - "chemicalstructure": Structure information
                - "ntatoolkit": NTA toolkit attributes
                - "ccdchemicaldetails": CCD chemical details
                - "ccdassaydetails": CCD assay details
                - "chemicaldetailall": All chemical details (default)
                - "compact": Compact format

        Returns:
            List[Dict[str, Any]]: List of chemical detail records. Each record may contain:
                - id, preferredName, molFormula, casrn, dtxsid, dtxcid
                - smiles, msReadySmiles, qsarReadySmiles
                - inchiString, inchikey, iupacName
                - activeAssays, totalAssays, percentAssays
                - pubchemCid, pubchemCount, pubmedCount
                - monoisotopicMass, averageMass
                - And many more fields depending on projection

        Raises:
            ValueError: If more than 1000 DTXSIDs provided or request is invalid.
            RuntimeError: If the API request fails.

        Example:
            >>> details = ChemicalDetails()
            >>> dtxsids = ["DTXSID7020182", "DTXSID2021315"]
            >>> results = details.data_by_dtxsid_batch(dtxsids)
            >>> for chem in results:
            ...     print(f"{chem['preferredName']}: {chem['casrn']}")

            >>> # With specific projection
            >>> results = details.data_by_dtxsid_batch(dtxsids, projection="chemicalidentifier")
        """
        if len(dtxsids) > 1000:
            raise ValueError("Maximum 1000 DTXSIDs are allowed per batch request")

        if not dtxsids:
            raise ValueError("At least one DTXSID must be provided")

        endpoint = "/chemical/detail/search/by-dtxsid/"
        params = {}
        if projection:
            params['projection'] = projection

        return self._make_cached_request(endpoint, method='POST', json=dtxsids, params=params, use_cache=use_cache)

    def data_by_dtxcid_batch(
        self, 
        dtxcids: List[str],
        projection: Optional[ProjectionType] = None,
        use_cache: Optional[bool] = None
    ) -> List[Dict[str, Any]]:
        """
        Get detailed data for a batch of DTXCIDs.

        POST /chemical/detail/search/by-dtxcid/
        Besides batch of the values, the user can also define projection (set of attributes to return).
        Maximum 1000 DTXCIDs per request.

        Example:
            curl -X POST "https://comptox.epa.gov/ctx-api/chemical/detail/search/by-dtxcid/" \\
                -H 'accept: application/json'\\
                -H 'content-type: application/json' \\
                -d '["DTXCID505"]' 

        RESPONSE
        200 OK
        example: {
            "id": "string",
            "preferredName": "string",
            "activeAssays": 0,
            "cpdataCount": 0,
            "molFormula": "string",
            "percentAssays": 0,
            "compoundId": 0,
            "pubchemCount": 0,
            "totalAssays": 0,
            "qcLevelDesc": "string",
            "toxcastSelect": "string",
            "isMarkush": false,
            "pprtvLink": "string",
            "sourcesCount": 0,
            "irisLink": "string",
            "multicomponent": 0,
            "msReadySmiles": "string",
            "iupacName": "string",
            "inchiString": "string",
            "pubchemCid": 0,
            "inchikey": "string",
            "pubmedCount": 0,
            "qsarReadySmiles": "string",
            "smiles": "string",
            "isotope": 0,
            "qcNotes": "string",
            "dtxcid": "string",
            "qcLevel": 0,
            "dtxsid": "string",
            "casrn": "string",
            "genericSubstanceId": 0,
            "wikipediaArticle": "string",
            "relatedSubstanceCount": 0,
            "hasStructureImage": 0,
            "monoisotopicMass": 0,
            "descriptorStringTsv": "string",
            "relatedStructureCount": 0
            }
        400: When user has submitted more than allowed number (1000) of DTXCID(s).

        Args:
            dtxcids (List[str]): List of DSSTox Compound Identifiers. Maximum 1000 per request.
            projection (ProjectionType, optional): Set of attributes to return. Same options as data_by_dtxsid_batch.

        Returns:
            List[Dict[str, Any]]: List of chemical detail records with same structure as data_by_dtxsid_batch.

        Raises:
            ValueError: If more than 1000 DTXCIDs provided or request is invalid.
            RuntimeError: If the API request fails.

        Example:
            >>> details = ChemicalDetails()
            >>> dtxcids = ["DTXCID505", "DTXCID30182"]
            >>> results = details.data_by_dtxcid_batch(dtxcids)
            >>> for chem in results:
            ...     print(f"{chem['preferredName']}: {chem['molFormula']}")
        """
        if len(dtxcids) > 1000:
            raise ValueError("Maximum 1000 DTXCIDs are allowed per batch request")

        if not dtxcids:
            raise ValueError("At least one DTXCID must be provided")

        endpoint = "/chemical/detail/search/by-dtxcid/"
        params = {}
        if projection:
            params['projection'] = projection

        return self._make_cached_request(endpoint, method='POST', json=dtxcids, params=params, use_cache=use_cache)

    def data_by_dtxsid(self, dtxsid: str, projection: Optional[ProjectionType] = None, use_cache: Optional[bool] = None) -> Dict[str, Any]:
        """
        Get detailed data by DTXSID.

        GET /chemical/detail/search/by-dtxsid/{dtxsid}
        Specify the dtxsid as part of the path, and optionally define projection (set of attributes to return).

        Example:
            curl -X GET "https://comptox.epa.gov/ctx-api/chemical/detail/search/by-dtxsid/DTXSID7020182" \\
                -H 'accept: application/json' 

        RESPONSE
        200 OK
        example1: {
            "id": "string",
            "preferredName": "string",
            "activeAssays": 0,
            "cpdataCount": 0,
            "molFormula": "string",
            "percentAssays": 0,
            "compoundId": 0,
            "pubchemCount": 0,
            "totalAssays": 0,
            "qcLevelDesc": "string",
            "toxcastSelect": "string",
            "isMarkush": false,
            "pprtvLink": "string",
            "sourcesCount": 0,
            "irisLink": "string",
            "multicomponent": 0,
            "msReadySmiles": "string",
            "iupacName": "string",
            "inchiString": "string",
            "pubchemCid": 0,
            "inchikey": "string",
            "pubmedCount": 0,
            "qsarReadySmiles": "string",
            "smiles": "string",
            "isotope": 0,
            "qcNotes": "string",
            "dtxcid": "string",
            "qcLevel": 0,
            "dtxsid": "string",
            "casrn": "string",
            "genericSubstanceId": 0,
            "wikipediaArticle": "string",
            "relatedSubstanceCount": 0,
            "hasStructureImage": 0,
            "monoisotopicMass": 0,
            "descriptorStringTsv": "string",
            "relatedStructureCount": 0
            }
        example2: {
            "preferredName": "string",
            "iupacName": "string",
            "inchikey": "string",
            "dtxcid": "string",
            "dtxsid": "string",
            "casrn": "string"
            }
        example3: {
            "id": "string",
            "preferredName": "string",
            "msReadySmiles": "string",
            "inchiString": "string",
            "inchikey": "string",
            "qsarReadySmiles": "string",
            "smiles": "string",
            "dtxcid": "string",
            "dtxsid": "string",
            "casrn": "string",
            "hasStructureImage": 0
            }

        Args:
            dtxsid (str): DSSTox Substance Identifier (e.g., "DTXSID7020182").
            projection (ProjectionType, optional): Set of attributes to return. Default: "chemicaldetailall".
                Options:
                - "chemicaldetailstandard": Standard chemical details
                - "chemicalidentifier": Identifiers only (preferredName, iupacName, inchikey, dtxcid, dtxsid, casrn)
                - "chemicalstructure": Structure info (smiles, InChI, hasStructureImage, etc.)
                - "ntatoolkit": NTA toolkit attributes
                - "ccdchemicaldetails": CCD chemical details with properties
                - "ccdassaydetails": CCD assay details
                - "chemicaldetailall": All available attributes (default)
                - "compact": Compact format

        Returns:
            Dict[str, Any]: Chemical detail record with fields depending on projection.

        Raises:
            ValueError: If DTXSID is not found or request is invalid.
            RuntimeError: If the API request fails.

        Example:
            >>> details = ChemicalDetails()
            >>> # Get all details
            >>> data = details.data_by_dtxsid("DTXSID7020182")
            >>> print(f"{data['preferredName']}: {data['casrn']}")
            >>> print(f"Formula: {data['molFormula']}")
            >>> print(f"SMILES: {data['smiles']}")

            >>> # Get only identifiers
            >>> data = details.data_by_dtxsid("DTXSID7020182", projection="chemicalidentifier")
            >>> print(f"{data['preferredName']}: {data['dtxcid']}")
        """
        endpoint = f"/chemical/detail/search/by-dtxsid/{dtxsid}"
        params = {}
        if projection:
            params['projection'] = projection

        return self._make_cached_request(endpoint, params=params, use_cache=use_cache)

    def data_by_dtxcid(self, dtxcid: str, projection: Optional[ProjectionType] = None, use_cache: Optional[bool] = None) -> Dict[str, Any]:
        """
        Get data by dtxcid
        get /chemical/detail/search/by-dtxcid/{dtxcid}
        Specify the dtxcid as part of the path, and optionally user can also define projection (set of attributes to return).
        PATH PARAMETERS
        dtxcid string
        QUERY-STRING PARAMETERS
        projection enum
        Default: chemicaldetailall
        Allowed: chemicaldetailstandard ┃ chemicalidentifier ┃ chemicalstructure ┃ ntatoolkit ┃ ccdchemicaldetails ┃ ccdassaydetails ┃ chemicaldetailall ┃ compact

        curl -X GET "https://comptox.epa.gov/ctx-api/chemical/detail/search/by-dtxcid/DTXCID505" \
            -H 'accept: application/json' 

        RESPONSE
        200 OK
        example1:{
            "id": "string",
            "preferredName": "string",
            "activeAssays": 0,
            "cpdataCount": 0,
            "molFormula": "string",
            "percentAssays": 0,
            "compoundId": 0,
            "pubchemCount": 0,
            "totalAssays": 0,
            "qcLevelDesc": "string",
            "toxcastSelect": "string",
            "isMarkush": false,
            "pprtvLink": "string",
            "sourcesCount": 0,
            "irisLink": "string",
            "multicomponent": 0,
            "msReadySmiles": "string",
            "iupacName": "string",
            "inchiString": "string",
            "pubchemCid": 0,
            "inchikey": "string",
            "pubmedCount": 0,
            "qsarReadySmiles": "string",
            "smiles": "string",
            "isotope": 0,
            "qcNotes": "string",
            "dtxcid": "string",
            "qcLevel": 0,
            "dtxsid": "string",
            "casrn": "string",
            "genericSubstanceId": 0,
            "wikipediaArticle": "string",
            "relatedSubstanceCount": 0,
            "hasStructureImage": 0,
            "monoisotopicMass": 0,
            "descriptorStringTsv": "string",
            "relatedStructureCount": 0
            }
        example2: {
            "preferredName": "string",
            "iupacName": "string",
            "inchikey": "string",
            "dtxcid": "string",
            "dtxsid": "string",
            "casrn": "string"
            }
        example3: {
            "id": "string",
            "preferredName": "string",
            "msReadySmiles": "string",
            "inchiString": "string",
            "inchikey": "string",
            "qsarReadySmiles": "string",
            "smiles": "string",
            "dtxcid": "string",
            "dtxsid": "string",
            "casrn": "string",
            "hasStructureImage": 0
            }
        example4:{
            "id": "string",
            "preferredName": "string",
            "activeAssays": 0,
            "cpdataCount": 0,
            "molFormula": "string",
            "percentAssays": 0,
            "compoundId": 0,
            "pubchemCount": 0,
            "averageMass": 0,
            "totalAssays": 0,
            "qcLevelDesc": "string",
            "toxcastSelect": "string",
            "isMarkush": false,
            "pprtvLink": "string",
            "sourcesCount": 0,
            "irisLink": "string",
            "multicomponent": 0,
            "msReadySmiles": "string",
            "iupacName": "string",
            "inchiString": "string",
            "pubchemCid": 0,
            "inchikey": "string",
            "pubmedCount": 0,
            "qsarReadySmiles": "string",
            "smiles": "string",
            "stereo": "string",
            "isotope": 0,
            "qcNotes": "string",
            "dtxcid": "string",
            "qcLevel": 0,
            "dtxsid": "string",
            "casrn": "string",
            "genericSubstanceId": 0,
            "wikipediaArticle": "string",
            "relatedSubstanceCount": 0,
            "hasStructureImage": 0,
            "monoisotopicMass": 0,
            "descriptorStringTsv": "string",
            "relatedStructureCount": 0,
            "hrFatheadMinnow": 0,
            "hrDiphniaLc50": 0,
            "pkabOperaPred": 0,
            "surfaceTension": 0,
            "toxvalData": "string",
            "devtoxTestPred": 0,
            "henrysLawAtm": 0,
            "oralRatLd50Mol": 0,
            "pkaaOperaPred": 0,
            "expocat": "string",
            "density": 0,
            "nhanes": "string",
            "operaKmDaysOperaPred": 0,
            "waterSolubilityOpera": 0,
            "octanolWaterPartition": 0,
            "waterSolubilityTest": 0,
            "flashPointDegcTestPred": 0,
            "expocatMedianPrediction": "string",
            "viscosityCpCpTestPred": 0,
            "thermalConductivity": 0,
            "tetrahymenaPyriformis": 0,
            "biodegradationHalfLifeDays": 0,
            "vaporPressureMmhgOperaPred": 0,
            "atmosphericHydroxylationRate": 0,
            "bioconcentrationFactorOperaPred": 0,
            "octanolAirPartitionCoeff": 0,
            "meltingPointDegcOperaPred": 0,
            "soilAdsorptionCoefficient": 0,
            "bioconcentrationFactorTestPred": 0,
            "boilingPointDegcOperaPred": 0,
            "meltingPointDegcTestPred": 0,
            "vaporPressureMmhgTestPred": 0,
            "amesMutagenicityTestPred": 0,
            "boilingPointDegcTestPred": 0
            }
        example5: 
        All attributes use for NTA Informatics Toolkit.
        {
            "preferredName": "string",
            "activeAssays": 0,
            "cpdataCount": 0,
            "molFormula": "string",
            "percentAssays": 0,
            "totalAssays": 0,
            "sourcesCount": 0,
            "msReadySmiles": "string",
            "inchikey": "string",
            "smiles": "string",
            "dtxcid": "string",
            "dtxsid": "string",
            "casrn": "string",
            "monoisotopicMass": 0,
            "expocat": "string",
            "nhanes": "string",
            "expocatMedianPrediction": "string"
            }

        Args:
            dtxcid (str): DSSTox Compound Identifier (e.g., "DTXCID505").
            projection (ProjectionType, optional): Set of attributes to return. Same options as data_by_dtxsid.

        Returns:
            Dict[str, Any]: Chemical detail record with fields depending on projection.

        Raises:
            ValueError: If DTXCID is not found or request is invalid.
            RuntimeError: If the API request fails.

        Example:
            >>> details = ChemicalDetails()
            >>> # Get all details including predicted properties
            >>> data = details.data_by_dtxcid("DTXCID505", projection="ccdchemicaldetails")
            >>> print(f"{data['preferredName']}")
            >>> print(f"Boiling Point: {data.get('boilingPointDegcOperaPred', 'N/A')}")
            >>> print(f"Water Solubility: {data.get('waterSolubilityOpera', 'N/A')}")
        """
        endpoint = f"/chemical/detail/search/by-dtxcid/{dtxcid}"
        params = {}
        if projection:
            params['projection'] = projection

        return self._make_cached_request(endpoint, params=params, use_cache=use_cache)

    def find_all_chemical_details(
        self,
        next_page: int = 1,
        projection: Optional[str] = None,
        use_cache: Optional[bool] = None
    ) -> List[Dict[str, Any]]:
        """
        Find all chemical details (paginated).

        GET /chemical/all
        Returns all chemical details. Results are paginated.

        Example:
            curl -X GET "https://comptox.epa.gov/ctx-api/chemical/all" \\
                    -H 'accept: application/json' 

        Args:
            next_page (int, optional): Page number for pagination. Default: 1.
            projection (str, optional): Specifies if projection is used. 
                Option: "all-ids" returns only id, dtxcid, and dtxsid.
                If omitted, the default ChemicalDetailStandard2 data is returned.

        Returns:
            List[Dict[str, Any]]: List of chemical records. Each record contains:
                Without projection (ChemicalDetailStandard2):
                - id, preferredName, molFormula, averageMass
                - qcLevelDesc, iupacName, inchiString, inchikey
                - smiles, qcLevel, dtxsid, casrn, monoisotopicMass

                With projection="all-ids":
                - id, dtxcid, dtxsid

        Raises:
            ValueError: If request is invalid.
            RuntimeError: If the API request fails.

        Warning:
            This endpoint returns large amounts of data. Use with caution and consider
            pagination. The API may return thousands of chemicals.

        Example:
            >>> details = ChemicalDetails()
            >>> # Get first page of all chemicals
            >>> chemicals = details.find_all_chemical_details(next_page=1)
            >>> print(f"Retrieved {len(chemicals)} chemicals")

            >>> # Get only IDs (lighter payload)
            >>> ids = details.find_all_chemical_details(projection="all-ids")
            >>> for chem in ids[:10]:
            ...     print(f"{chem['dtxsid']}: {chem['dtxcid']}")
        """
        endpoint = "/chemical/all"
        params = {'next': next_page}
        if projection:
            params['projection'] = projection

        return self._make_cached_request(endpoint, params=params, use_cache=use_cache)

__init__(api_key=None, base_url='https://comptox.epa.gov/ctx-api', time_delay_between_calls=0.0, **kwargs)

Initialize the ChemicalDetails client.

Parameters:

Name Type Description Default
api_key str

The API key for accessing the CompTox Dashboard API. If not provided, the function will attempt to load it from: 1. COMPTOX_API_KEY environment variable 2. Saved configuration file (use save_api_key() to set)

 None
base_url str

The base URL for the API. Defaults to "https://comptox.epa.gov/ctx-api".

 'https://comptox.epa.gov/ctx-api'
time_delay_between_calls float

Minimum time delay (in seconds) between consecutive API calls. Defaults to 0.0 (no delay).

 0.0
**kwargs

Additional arguments for CachedAPIClient (cache_manager, use_cache)

 {}

Raises:

Type Description
ValueError

If no API key is provided and none can be loaded.
Example

Using saved API key

client = ChemicalDetails()

With explicit API key

client = ChemicalDetails(api_key="your_api_key")

With rate limiting

client = ChemicalDetails(time_delay_between_calls=0.5)

Source code in src/pycomptox/chemical/details.py 
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def __init__(
    self, 
    api_key: Optional[str] = None, 
    base_url: str = "https://comptox.epa.gov/ctx-api",
    time_delay_between_calls: float = 0.0,
    **kwargs
):
    """
    Initialize the ChemicalDetails client.

    Args:
        api_key (str, optional): The API key for accessing the CompTox Dashboard API.
            If not provided, the function will attempt to load it from:
            1. COMPTOX_API_KEY environment variable
            2. Saved configuration file (use save_api_key() to set)
        base_url (str, optional): The base URL for the API. 
            Defaults to "https://comptox.epa.gov/ctx-api".
        time_delay_between_calls (float, optional): Minimum time delay (in seconds) 
            between consecutive API calls. Defaults to 0.0 (no delay).
        **kwargs: Additional arguments for CachedAPIClient (cache_manager, use_cache)

    Raises:
        ValueError: If no API key is provided and none can be loaded.

    Example:
        >>> # Using saved API key
        >>> client = ChemicalDetails()

        >>> # With explicit API key
        >>> client = ChemicalDetails(api_key="your_api_key")

        >>> # With rate limiting
        >>> client = ChemicalDetails(time_delay_between_calls=0.5)
    """
    super().__init__(
        api_key=api_key,
        base_url=base_url,
        time_delay_between_calls=time_delay_between_calls,
        **kwargs
    )

data_by_dtxcid(dtxcid, projection=None, use_cache=None)

Get data by dtxcid get /chemical/detail/search/by-dtxcid/{dtxcid} Specify the dtxcid as part of the path, and optionally user can also define projection (set of attributes to return). PATH PARAMETERS dtxcid string QUERY-STRING PARAMETERS projection enum Default: chemicaldetailall Allowed: chemicaldetailstandard ┃ chemicalidentifier ┃ chemicalstructure ┃ ntatoolkit ┃ ccdchemicaldetails ┃ ccdassaydetails ┃ chemicaldetailall ┃ compact

curl -X GET "https://comptox.epa.gov/ctx-api/chemical/detail/search/by-dtxcid/DTXCID505" -H 'accept: application/json'

RESPONSE 200 OK example1:{ "id": "string", "preferredName": "string", "activeAssays": 0, "cpdataCount": 0, "molFormula": "string", "percentAssays": 0, "compoundId": 0, "pubchemCount": 0, "totalAssays": 0, "qcLevelDesc": "string", "toxcastSelect": "string", "isMarkush": false, "pprtvLink": "string", "sourcesCount": 0, "irisLink": "string", "multicomponent": 0, "msReadySmiles": "string", "iupacName": "string", "inchiString": "string", "pubchemCid": 0, "inchikey": "string", "pubmedCount": 0, "qsarReadySmiles": "string", "smiles": "string", "isotope": 0, "qcNotes": "string", "dtxcid": "string", "qcLevel": 0, "dtxsid": "string", "casrn": "string", "genericSubstanceId": 0, "wikipediaArticle": "string", "relatedSubstanceCount": 0, "hasStructureImage": 0, "monoisotopicMass": 0, "descriptorStringTsv": "string", "relatedStructureCount": 0 } example2: { "preferredName": "string", "iupacName": "string", "inchikey": "string", "dtxcid": "string", "dtxsid": "string", "casrn": "string" } example3: { "id": "string", "preferredName": "string", "msReadySmiles": "string", "inchiString": "string", "inchikey": "string", "qsarReadySmiles": "string", "smiles": "string", "dtxcid": "string", "dtxsid": "string", "casrn": "string", "hasStructureImage": 0 } example4:{ "id": "string", "preferredName": "string", "activeAssays": 0, "cpdataCount": 0, "molFormula": "string", "percentAssays": 0, "compoundId": 0, "pubchemCount": 0, "averageMass": 0, "totalAssays": 0, "qcLevelDesc": "string", "toxcastSelect": "string", "isMarkush": false, "pprtvLink": "string", "sourcesCount": 0, "irisLink": "string", "multicomponent": 0, "msReadySmiles": "string", "iupacName": "string", "inchiString": "string", "pubchemCid": 0, "inchikey": "string", "pubmedCount": 0, "qsarReadySmiles": "string", "smiles": "string", "stereo": "string", "isotope": 0, "qcNotes": "string", "dtxcid": "string", "qcLevel": 0, "dtxsid": "string", "casrn": "string", "genericSubstanceId": 0, "wikipediaArticle": "string", "relatedSubstanceCount": 0, "hasStructureImage": 0, "monoisotopicMass": 0, "descriptorStringTsv": "string", "relatedStructureCount": 0, "hrFatheadMinnow": 0, "hrDiphniaLc50": 0, "pkabOperaPred": 0, "surfaceTension": 0, "toxvalData": "string", "devtoxTestPred": 0, "henrysLawAtm": 0, "oralRatLd50Mol": 0, "pkaaOperaPred": 0, "expocat": "string", "density": 0, "nhanes": "string", "operaKmDaysOperaPred": 0, "waterSolubilityOpera": 0, "octanolWaterPartition": 0, "waterSolubilityTest": 0, "flashPointDegcTestPred": 0, "expocatMedianPrediction": "string", "viscosityCpCpTestPred": 0, "thermalConductivity": 0, "tetrahymenaPyriformis": 0, "biodegradationHalfLifeDays": 0, "vaporPressureMmhgOperaPred": 0, "atmosphericHydroxylationRate": 0, "bioconcentrationFactorOperaPred": 0, "octanolAirPartitionCoeff": 0, "meltingPointDegcOperaPred": 0, "soilAdsorptionCoefficient": 0, "bioconcentrationFactorTestPred": 0, "boilingPointDegcOperaPred": 0, "meltingPointDegcTestPred": 0, "vaporPressureMmhgTestPred": 0, "amesMutagenicityTestPred": 0, "boilingPointDegcTestPred": 0 } example5: All attributes use for NTA Informatics Toolkit. { "preferredName": "string", "activeAssays": 0, "cpdataCount": 0, "molFormula": "string", "percentAssays": 0, "totalAssays": 0, "sourcesCount": 0, "msReadySmiles": "string", "inchikey": "string", "smiles": "string", "dtxcid": "string", "dtxsid": "string", "casrn": "string", "monoisotopicMass": 0, "expocat": "string", "nhanes": "string", "expocatMedianPrediction": "string" }

Parameters:

Name Type Description Default
dtxcid str

DSSTox Compound Identifier (e.g., "DTXCID505").

 required
projection ProjectionType

Set of attributes to return. Same options as data_by_dtxsid.

 None

Returns:

Type Description
Dict[str, Any]

Dict[str, Any]: Chemical detail record with fields depending on projection.

Raises:

Type Description
ValueError

If DTXCID is not found or request is invalid.
RuntimeError

If the API request fails.
Example

details = ChemicalDetails()

Get all details including predicted properties

data = details.data_by_dtxcid("DTXCID505", projection="ccdchemicaldetails") print(f"{data['preferredName']}") print(f"Boiling Point: {data.get('boilingPointDegcOperaPred', 'N/A')}") print(f"Water Solubility: {data.get('waterSolubilityOpera', 'N/A')}")

Source code in src/pycomptox/chemical/details.py 
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def data_by_dtxcid(self, dtxcid: str, projection: Optional[ProjectionType] = None, use_cache: Optional[bool] = None) -> Dict[str, Any]:
    """
    Get data by dtxcid
    get /chemical/detail/search/by-dtxcid/{dtxcid}
    Specify the dtxcid as part of the path, and optionally user can also define projection (set of attributes to return).
    PATH PARAMETERS
    dtxcid string
    QUERY-STRING PARAMETERS
    projection enum
    Default: chemicaldetailall
    Allowed: chemicaldetailstandard ┃ chemicalidentifier ┃ chemicalstructure ┃ ntatoolkit ┃ ccdchemicaldetails ┃ ccdassaydetails ┃ chemicaldetailall ┃ compact

    curl -X GET "https://comptox.epa.gov/ctx-api/chemical/detail/search/by-dtxcid/DTXCID505" \
        -H 'accept: application/json' 

    RESPONSE
    200 OK
    example1:{
        "id": "string",
        "preferredName": "string",
        "activeAssays": 0,
        "cpdataCount": 0,
        "molFormula": "string",
        "percentAssays": 0,
        "compoundId": 0,
        "pubchemCount": 0,
        "totalAssays": 0,
        "qcLevelDesc": "string",
        "toxcastSelect": "string",
        "isMarkush": false,
        "pprtvLink": "string",
        "sourcesCount": 0,
        "irisLink": "string",
        "multicomponent": 0,
        "msReadySmiles": "string",
        "iupacName": "string",
        "inchiString": "string",
        "pubchemCid": 0,
        "inchikey": "string",
        "pubmedCount": 0,
        "qsarReadySmiles": "string",
        "smiles": "string",
        "isotope": 0,
        "qcNotes": "string",
        "dtxcid": "string",
        "qcLevel": 0,
        "dtxsid": "string",
        "casrn": "string",
        "genericSubstanceId": 0,
        "wikipediaArticle": "string",
        "relatedSubstanceCount": 0,
        "hasStructureImage": 0,
        "monoisotopicMass": 0,
        "descriptorStringTsv": "string",
        "relatedStructureCount": 0
        }
    example2: {
        "preferredName": "string",
        "iupacName": "string",
        "inchikey": "string",
        "dtxcid": "string",
        "dtxsid": "string",
        "casrn": "string"
        }
    example3: {
        "id": "string",
        "preferredName": "string",
        "msReadySmiles": "string",
        "inchiString": "string",
        "inchikey": "string",
        "qsarReadySmiles": "string",
        "smiles": "string",
        "dtxcid": "string",
        "dtxsid": "string",
        "casrn": "string",
        "hasStructureImage": 0
        }
    example4:{
        "id": "string",
        "preferredName": "string",
        "activeAssays": 0,
        "cpdataCount": 0,
        "molFormula": "string",
        "percentAssays": 0,
        "compoundId": 0,
        "pubchemCount": 0,
        "averageMass": 0,
        "totalAssays": 0,
        "qcLevelDesc": "string",
        "toxcastSelect": "string",
        "isMarkush": false,
        "pprtvLink": "string",
        "sourcesCount": 0,
        "irisLink": "string",
        "multicomponent": 0,
        "msReadySmiles": "string",
        "iupacName": "string",
        "inchiString": "string",
        "pubchemCid": 0,
        "inchikey": "string",
        "pubmedCount": 0,
        "qsarReadySmiles": "string",
        "smiles": "string",
        "stereo": "string",
        "isotope": 0,
        "qcNotes": "string",
        "dtxcid": "string",
        "qcLevel": 0,
        "dtxsid": "string",
        "casrn": "string",
        "genericSubstanceId": 0,
        "wikipediaArticle": "string",
        "relatedSubstanceCount": 0,
        "hasStructureImage": 0,
        "monoisotopicMass": 0,
        "descriptorStringTsv": "string",
        "relatedStructureCount": 0,
        "hrFatheadMinnow": 0,
        "hrDiphniaLc50": 0,
        "pkabOperaPred": 0,
        "surfaceTension": 0,
        "toxvalData": "string",
        "devtoxTestPred": 0,
        "henrysLawAtm": 0,
        "oralRatLd50Mol": 0,
        "pkaaOperaPred": 0,
        "expocat": "string",
        "density": 0,
        "nhanes": "string",
        "operaKmDaysOperaPred": 0,
        "waterSolubilityOpera": 0,
        "octanolWaterPartition": 0,
        "waterSolubilityTest": 0,
        "flashPointDegcTestPred": 0,
        "expocatMedianPrediction": "string",
        "viscosityCpCpTestPred": 0,
        "thermalConductivity": 0,
        "tetrahymenaPyriformis": 0,
        "biodegradationHalfLifeDays": 0,
        "vaporPressureMmhgOperaPred": 0,
        "atmosphericHydroxylationRate": 0,
        "bioconcentrationFactorOperaPred": 0,
        "octanolAirPartitionCoeff": 0,
        "meltingPointDegcOperaPred": 0,
        "soilAdsorptionCoefficient": 0,
        "bioconcentrationFactorTestPred": 0,
        "boilingPointDegcOperaPred": 0,
        "meltingPointDegcTestPred": 0,
        "vaporPressureMmhgTestPred": 0,
        "amesMutagenicityTestPred": 0,
        "boilingPointDegcTestPred": 0
        }
    example5: 
    All attributes use for NTA Informatics Toolkit.
    {
        "preferredName": "string",
        "activeAssays": 0,
        "cpdataCount": 0,
        "molFormula": "string",
        "percentAssays": 0,
        "totalAssays": 0,
        "sourcesCount": 0,
        "msReadySmiles": "string",
        "inchikey": "string",
        "smiles": "string",
        "dtxcid": "string",
        "dtxsid": "string",
        "casrn": "string",
        "monoisotopicMass": 0,
        "expocat": "string",
        "nhanes": "string",
        "expocatMedianPrediction": "string"
        }

    Args:
        dtxcid (str): DSSTox Compound Identifier (e.g., "DTXCID505").
        projection (ProjectionType, optional): Set of attributes to return. Same options as data_by_dtxsid.

    Returns:
        Dict[str, Any]: Chemical detail record with fields depending on projection.

    Raises:
        ValueError: If DTXCID is not found or request is invalid.
        RuntimeError: If the API request fails.

    Example:
        >>> details = ChemicalDetails()
        >>> # Get all details including predicted properties
        >>> data = details.data_by_dtxcid("DTXCID505", projection="ccdchemicaldetails")
        >>> print(f"{data['preferredName']}")
        >>> print(f"Boiling Point: {data.get('boilingPointDegcOperaPred', 'N/A')}")
        >>> print(f"Water Solubility: {data.get('waterSolubilityOpera', 'N/A')}")
    """
    endpoint = f"/chemical/detail/search/by-dtxcid/{dtxcid}"
    params = {}
    if projection:
        params['projection'] = projection

    return self._make_cached_request(endpoint, params=params, use_cache=use_cache)

data_by_dtxcid_batch(dtxcids, projection=None, use_cache=None)

Get detailed data for a batch of DTXCIDs.

POST /chemical/detail/search/by-dtxcid/ Besides batch of the values, the user can also define projection (set of attributes to return). Maximum 1000 DTXCIDs per request.

Example

curl -X POST "https://comptox.epa.gov/ctx-api/chemical/detail/search/by-dtxcid/" \ -H 'accept: application/json'\ -H 'content-type: application/json' \ -d '["DTXCID505"]'

RESPONSE 200 OK example: { "id": "string", "preferredName": "string", "activeAssays": 0, "cpdataCount": 0, "molFormula": "string", "percentAssays": 0, "compoundId": 0, "pubchemCount": 0, "totalAssays": 0, "qcLevelDesc": "string", "toxcastSelect": "string", "isMarkush": false, "pprtvLink": "string", "sourcesCount": 0, "irisLink": "string", "multicomponent": 0, "msReadySmiles": "string", "iupacName": "string", "inchiString": "string", "pubchemCid": 0, "inchikey": "string", "pubmedCount": 0, "qsarReadySmiles": "string", "smiles": "string", "isotope": 0, "qcNotes": "string", "dtxcid": "string", "qcLevel": 0, "dtxsid": "string", "casrn": "string", "genericSubstanceId": 0, "wikipediaArticle": "string", "relatedSubstanceCount": 0, "hasStructureImage": 0, "monoisotopicMass": 0, "descriptorStringTsv": "string", "relatedStructureCount": 0 } 400: When user has submitted more than allowed number (1000) of DTXCID(s).

Parameters:

Name Type Description Default
dtxcids List[str]

List of DSSTox Compound Identifiers. Maximum 1000 per request.

 required
projection ProjectionType

Set of attributes to return. Same options as data_by_dtxsid_batch.

 None

Returns:

Type Description
List[Dict[str, Any]]

List[Dict[str, Any]]: List of chemical detail records with same structure as data_by_dtxsid_batch.

Raises:

Type Description
ValueError

If more than 1000 DTXCIDs provided or request is invalid.
RuntimeError

If the API request fails.
Example

details = ChemicalDetails() dtxcids = ["DTXCID505", "DTXCID30182"] results = details.data_by_dtxcid_batch(dtxcids) for chem in results: ... print(f"{chem['preferredName']}: {chem['molFormula']}")

Source code in src/pycomptox/chemical/details.py 
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def data_by_dtxcid_batch(
    self, 
    dtxcids: List[str],
    projection: Optional[ProjectionType] = None,
    use_cache: Optional[bool] = None
) -> List[Dict[str, Any]]:
    """
    Get detailed data for a batch of DTXCIDs.

    POST /chemical/detail/search/by-dtxcid/
    Besides batch of the values, the user can also define projection (set of attributes to return).
    Maximum 1000 DTXCIDs per request.

    Example:
        curl -X POST "https://comptox.epa.gov/ctx-api/chemical/detail/search/by-dtxcid/" \\
            -H 'accept: application/json'\\
            -H 'content-type: application/json' \\
            -d '["DTXCID505"]' 

    RESPONSE
    200 OK
    example: {
        "id": "string",
        "preferredName": "string",
        "activeAssays": 0,
        "cpdataCount": 0,
        "molFormula": "string",
        "percentAssays": 0,
        "compoundId": 0,
        "pubchemCount": 0,
        "totalAssays": 0,
        "qcLevelDesc": "string",
        "toxcastSelect": "string",
        "isMarkush": false,
        "pprtvLink": "string",
        "sourcesCount": 0,
        "irisLink": "string",
        "multicomponent": 0,
        "msReadySmiles": "string",
        "iupacName": "string",
        "inchiString": "string",
        "pubchemCid": 0,
        "inchikey": "string",
        "pubmedCount": 0,
        "qsarReadySmiles": "string",
        "smiles": "string",
        "isotope": 0,
        "qcNotes": "string",
        "dtxcid": "string",
        "qcLevel": 0,
        "dtxsid": "string",
        "casrn": "string",
        "genericSubstanceId": 0,
        "wikipediaArticle": "string",
        "relatedSubstanceCount": 0,
        "hasStructureImage": 0,
        "monoisotopicMass": 0,
        "descriptorStringTsv": "string",
        "relatedStructureCount": 0
        }
    400: When user has submitted more than allowed number (1000) of DTXCID(s).

    Args:
        dtxcids (List[str]): List of DSSTox Compound Identifiers. Maximum 1000 per request.
        projection (ProjectionType, optional): Set of attributes to return. Same options as data_by_dtxsid_batch.

    Returns:
        List[Dict[str, Any]]: List of chemical detail records with same structure as data_by_dtxsid_batch.

    Raises:
        ValueError: If more than 1000 DTXCIDs provided or request is invalid.
        RuntimeError: If the API request fails.

    Example:
        >>> details = ChemicalDetails()
        >>> dtxcids = ["DTXCID505", "DTXCID30182"]
        >>> results = details.data_by_dtxcid_batch(dtxcids)
        >>> for chem in results:
        ...     print(f"{chem['preferredName']}: {chem['molFormula']}")
    """
    if len(dtxcids) > 1000:
        raise ValueError("Maximum 1000 DTXCIDs are allowed per batch request")

    if not dtxcids:
        raise ValueError("At least one DTXCID must be provided")

    endpoint = "/chemical/detail/search/by-dtxcid/"
    params = {}
    if projection:
        params['projection'] = projection

    return self._make_cached_request(endpoint, method='POST', json=dtxcids, params=params, use_cache=use_cache)

data_by_dtxsid(dtxsid, projection=None, use_cache=None)

Get detailed data by DTXSID.

GET /chemical/detail/search/by-dtxsid/{dtxsid} Specify the dtxsid as part of the path, and optionally define projection (set of attributes to return).

Example

curl -X GET "https://comptox.epa.gov/ctx-api/chemical/detail/search/by-dtxsid/DTXSID7020182" \ -H 'accept: application/json'

RESPONSE 200 OK example1: { "id": "string", "preferredName": "string", "activeAssays": 0, "cpdataCount": 0, "molFormula": "string", "percentAssays": 0, "compoundId": 0, "pubchemCount": 0, "totalAssays": 0, "qcLevelDesc": "string", "toxcastSelect": "string", "isMarkush": false, "pprtvLink": "string", "sourcesCount": 0, "irisLink": "string", "multicomponent": 0, "msReadySmiles": "string", "iupacName": "string", "inchiString": "string", "pubchemCid": 0, "inchikey": "string", "pubmedCount": 0, "qsarReadySmiles": "string", "smiles": "string", "isotope": 0, "qcNotes": "string", "dtxcid": "string", "qcLevel": 0, "dtxsid": "string", "casrn": "string", "genericSubstanceId": 0, "wikipediaArticle": "string", "relatedSubstanceCount": 0, "hasStructureImage": 0, "monoisotopicMass": 0, "descriptorStringTsv": "string", "relatedStructureCount": 0 } example2: { "preferredName": "string", "iupacName": "string", "inchikey": "string", "dtxcid": "string", "dtxsid": "string", "casrn": "string" } example3: { "id": "string", "preferredName": "string", "msReadySmiles": "string", "inchiString": "string", "inchikey": "string", "qsarReadySmiles": "string", "smiles": "string", "dtxcid": "string", "dtxsid": "string", "casrn": "string", "hasStructureImage": 0 }

Parameters:

Name Type Description Default
dtxsid str

DSSTox Substance Identifier (e.g., "DTXSID7020182").

 required
projection ProjectionType

Set of attributes to return. Default: "chemicaldetailall". Options: - "chemicaldetailstandard": Standard chemical details - "chemicalidentifier": Identifiers only (preferredName, iupacName, inchikey, dtxcid, dtxsid, casrn) - "chemicalstructure": Structure info (smiles, InChI, hasStructureImage, etc.) - "ntatoolkit": NTA toolkit attributes - "ccdchemicaldetails": CCD chemical details with properties - "ccdassaydetails": CCD assay details - "chemicaldetailall": All available attributes (default) - "compact": Compact format

 None

Returns:

Type Description
Dict[str, Any]

Dict[str, Any]: Chemical detail record with fields depending on projection.

Raises:

Type Description
ValueError

If DTXSID is not found or request is invalid.
RuntimeError

If the API request fails.
Example

details = ChemicalDetails()

Get all details

data = details.data_by_dtxsid("DTXSID7020182") print(f"{data['preferredName']}: {data['casrn']}") print(f"Formula: {data['molFormula']}") print(f"SMILES: {data['smiles']}")

Get only identifiers

data = details.data_by_dtxsid("DTXSID7020182", projection="chemicalidentifier") print(f"{data['preferredName']}: {data['dtxcid']}")

Source code in src/pycomptox/chemical/details.py 
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def data_by_dtxsid(self, dtxsid: str, projection: Optional[ProjectionType] = None, use_cache: Optional[bool] = None) -> Dict[str, Any]:
    """
    Get detailed data by DTXSID.

    GET /chemical/detail/search/by-dtxsid/{dtxsid}
    Specify the dtxsid as part of the path, and optionally define projection (set of attributes to return).

    Example:
        curl -X GET "https://comptox.epa.gov/ctx-api/chemical/detail/search/by-dtxsid/DTXSID7020182" \\
            -H 'accept: application/json' 

    RESPONSE
    200 OK
    example1: {
        "id": "string",
        "preferredName": "string",
        "activeAssays": 0,
        "cpdataCount": 0,
        "molFormula": "string",
        "percentAssays": 0,
        "compoundId": 0,
        "pubchemCount": 0,
        "totalAssays": 0,
        "qcLevelDesc": "string",
        "toxcastSelect": "string",
        "isMarkush": false,
        "pprtvLink": "string",
        "sourcesCount": 0,
        "irisLink": "string",
        "multicomponent": 0,
        "msReadySmiles": "string",
        "iupacName": "string",
        "inchiString": "string",
        "pubchemCid": 0,
        "inchikey": "string",
        "pubmedCount": 0,
        "qsarReadySmiles": "string",
        "smiles": "string",
        "isotope": 0,
        "qcNotes": "string",
        "dtxcid": "string",
        "qcLevel": 0,
        "dtxsid": "string",
        "casrn": "string",
        "genericSubstanceId": 0,
        "wikipediaArticle": "string",
        "relatedSubstanceCount": 0,
        "hasStructureImage": 0,
        "monoisotopicMass": 0,
        "descriptorStringTsv": "string",
        "relatedStructureCount": 0
        }
    example2: {
        "preferredName": "string",
        "iupacName": "string",
        "inchikey": "string",
        "dtxcid": "string",
        "dtxsid": "string",
        "casrn": "string"
        }
    example3: {
        "id": "string",
        "preferredName": "string",
        "msReadySmiles": "string",
        "inchiString": "string",
        "inchikey": "string",
        "qsarReadySmiles": "string",
        "smiles": "string",
        "dtxcid": "string",
        "dtxsid": "string",
        "casrn": "string",
        "hasStructureImage": 0
        }

    Args:
        dtxsid (str): DSSTox Substance Identifier (e.g., "DTXSID7020182").
        projection (ProjectionType, optional): Set of attributes to return. Default: "chemicaldetailall".
            Options:
            - "chemicaldetailstandard": Standard chemical details
            - "chemicalidentifier": Identifiers only (preferredName, iupacName, inchikey, dtxcid, dtxsid, casrn)
            - "chemicalstructure": Structure info (smiles, InChI, hasStructureImage, etc.)
            - "ntatoolkit": NTA toolkit attributes
            - "ccdchemicaldetails": CCD chemical details with properties
            - "ccdassaydetails": CCD assay details
            - "chemicaldetailall": All available attributes (default)
            - "compact": Compact format

    Returns:
        Dict[str, Any]: Chemical detail record with fields depending on projection.

    Raises:
        ValueError: If DTXSID is not found or request is invalid.
        RuntimeError: If the API request fails.

    Example:
        >>> details = ChemicalDetails()
        >>> # Get all details
        >>> data = details.data_by_dtxsid("DTXSID7020182")
        >>> print(f"{data['preferredName']}: {data['casrn']}")
        >>> print(f"Formula: {data['molFormula']}")
        >>> print(f"SMILES: {data['smiles']}")

        >>> # Get only identifiers
        >>> data = details.data_by_dtxsid("DTXSID7020182", projection="chemicalidentifier")
        >>> print(f"{data['preferredName']}: {data['dtxcid']}")
    """
    endpoint = f"/chemical/detail/search/by-dtxsid/{dtxsid}"
    params = {}
    if projection:
        params['projection'] = projection

    return self._make_cached_request(endpoint, params=params, use_cache=use_cache)

data_by_dtxsid_batch(dtxsids, projection=None, use_cache=None)

Get detailed data for a batch of DTXSIDs.

POST /chemical/detail/search/by-dtxsid/ Besides batch of the values, the user can also define projection (set of attributes to return). Maximum 1000 DTXSIDs per request.

Example

curl -X POST "https://comptox.epa.gov/ctx-api/chemical/detail/search/by-dtxsid/" \ -H 'accept: application/json'\ -H 'content-type: application/json' \ -d '["DTXSID7020182"]'

Parameters:

Name Type Description Default
dtxsids List[str]

List of DSSTox Substance Identifiers. Maximum 1000 per request.

 required
projection ProjectionType

Set of attributes to return. Options: - "chemicaldetailstandard": Standard chemical details - "chemicalidentifier": Chemical identifiers only - "chemicalstructure": Structure information - "ntatoolkit": NTA toolkit attributes - "ccdchemicaldetails": CCD chemical details - "ccdassaydetails": CCD assay details - "chemicaldetailall": All chemical details (default) - "compact": Compact format

 None

Returns:

Type Description
List[Dict[str, Any]]

List[Dict[str, Any]]: List of chemical detail records. Each record may contain: - id, preferredName, molFormula, casrn, dtxsid, dtxcid - smiles, msReadySmiles, qsarReadySmiles - inchiString, inchikey, iupacName - activeAssays, totalAssays, percentAssays - pubchemCid, pubchemCount, pubmedCount - monoisotopicMass, averageMass - And many more fields depending on projection

Raises:

Type Description
ValueError

If more than 1000 DTXSIDs provided or request is invalid.
RuntimeError

If the API request fails.
Example

details = ChemicalDetails() dtxsids = ["DTXSID7020182", "DTXSID2021315"] results = details.data_by_dtxsid_batch(dtxsids) for chem in results: ... print(f"{chem['preferredName']}: {chem['casrn']}")

With specific projection

results = details.data_by_dtxsid_batch(dtxsids, projection="chemicalidentifier")

Source code in src/pycomptox/chemical/details.py 
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def data_by_dtxsid_batch(
    self, 
    dtxsids: List[str],
    projection: Optional[ProjectionType] = None,
    use_cache: Optional[bool] = None
) -> List[Dict[str, Any]]:
    """
    Get detailed data for a batch of DTXSIDs.

    POST /chemical/detail/search/by-dtxsid/
    Besides batch of the values, the user can also define projection (set of attributes to return).
    Maximum 1000 DTXSIDs per request.

    Example:
        curl -X POST "https://comptox.epa.gov/ctx-api/chemical/detail/search/by-dtxsid/" \\
            -H 'accept: application/json'\\
            -H 'content-type: application/json' \\
            -d '["DTXSID7020182"]' 

    Args:
        dtxsids (List[str]): List of DSSTox Substance Identifiers. Maximum 1000 per request.
        projection (ProjectionType, optional): Set of attributes to return. Options:
            - "chemicaldetailstandard": Standard chemical details
            - "chemicalidentifier": Chemical identifiers only
            - "chemicalstructure": Structure information
            - "ntatoolkit": NTA toolkit attributes
            - "ccdchemicaldetails": CCD chemical details
            - "ccdassaydetails": CCD assay details
            - "chemicaldetailall": All chemical details (default)
            - "compact": Compact format

    Returns:
        List[Dict[str, Any]]: List of chemical detail records. Each record may contain:
            - id, preferredName, molFormula, casrn, dtxsid, dtxcid
            - smiles, msReadySmiles, qsarReadySmiles
            - inchiString, inchikey, iupacName
            - activeAssays, totalAssays, percentAssays
            - pubchemCid, pubchemCount, pubmedCount
            - monoisotopicMass, averageMass
            - And many more fields depending on projection

    Raises:
        ValueError: If more than 1000 DTXSIDs provided or request is invalid.
        RuntimeError: If the API request fails.

    Example:
        >>> details = ChemicalDetails()
        >>> dtxsids = ["DTXSID7020182", "DTXSID2021315"]
        >>> results = details.data_by_dtxsid_batch(dtxsids)
        >>> for chem in results:
        ...     print(f"{chem['preferredName']}: {chem['casrn']}")

        >>> # With specific projection
        >>> results = details.data_by_dtxsid_batch(dtxsids, projection="chemicalidentifier")
    """
    if len(dtxsids) > 1000:
        raise ValueError("Maximum 1000 DTXSIDs are allowed per batch request")

    if not dtxsids:
        raise ValueError("At least one DTXSID must be provided")

    endpoint = "/chemical/detail/search/by-dtxsid/"
    params = {}
    if projection:
        params['projection'] = projection

    return self._make_cached_request(endpoint, method='POST', json=dtxsids, params=params, use_cache=use_cache)

find_all_chemical_details(next_page=1, projection=None, use_cache=None)

Find all chemical details (paginated).

GET /chemical/all Returns all chemical details. Results are paginated.

Example

curl -X GET "https://comptox.epa.gov/ctx-api/chemical/all" \ -H 'accept: application/json'

Parameters:

Name Type Description Default
next_page int

Page number for pagination. Default: 1.

 1
projection str

Specifies if projection is used. Option: "all-ids" returns only id, dtxcid, and dtxsid. If omitted, the default ChemicalDetailStandard2 data is returned.

 None

Returns:

Type Description
List[Dict[str, Any]]

List[Dict[str, Any]]: List of chemical records. Each record contains: Without projection (ChemicalDetailStandard2): - id, preferredName, molFormula, averageMass - qcLevelDesc, iupacName, inchiString, inchikey - smiles, qcLevel, dtxsid, casrn, monoisotopicMass

With projection="all-ids": - id, dtxcid, dtxsid

Raises:

Type Description
ValueError

If request is invalid.
RuntimeError

If the API request fails.
Warning

This endpoint returns large amounts of data. Use with caution and consider pagination. The API may return thousands of chemicals.

Example

details = ChemicalDetails()

Get first page of all chemicals

chemicals = details.find_all_chemical_details(next_page=1) print(f"Retrieved {len(chemicals)} chemicals")

Get only IDs (lighter payload)

ids = details.find_all_chemical_details(projection="all-ids") for chem in ids[:10]: ... print(f"{chem['dtxsid']}: {chem['dtxcid']}")

Source code in src/pycomptox/chemical/details.py 
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def find_all_chemical_details(
    self,
    next_page: int = 1,
    projection: Optional[str] = None,
    use_cache: Optional[bool] = None
) -> List[Dict[str, Any]]:
    """
    Find all chemical details (paginated).

    GET /chemical/all
    Returns all chemical details. Results are paginated.

    Example:
        curl -X GET "https://comptox.epa.gov/ctx-api/chemical/all" \\
                -H 'accept: application/json' 

    Args:
        next_page (int, optional): Page number for pagination. Default: 1.
        projection (str, optional): Specifies if projection is used. 
            Option: "all-ids" returns only id, dtxcid, and dtxsid.
            If omitted, the default ChemicalDetailStandard2 data is returned.

    Returns:
        List[Dict[str, Any]]: List of chemical records. Each record contains:
            Without projection (ChemicalDetailStandard2):
            - id, preferredName, molFormula, averageMass
            - qcLevelDesc, iupacName, inchiString, inchikey
            - smiles, qcLevel, dtxsid, casrn, monoisotopicMass

            With projection="all-ids":
            - id, dtxcid, dtxsid

    Raises:
        ValueError: If request is invalid.
        RuntimeError: If the API request fails.

    Warning:
        This endpoint returns large amounts of data. Use with caution and consider
        pagination. The API may return thousands of chemicals.

    Example:
        >>> details = ChemicalDetails()
        >>> # Get first page of all chemicals
        >>> chemicals = details.find_all_chemical_details(next_page=1)
        >>> print(f"Retrieved {len(chemicals)} chemicals")

        >>> # Get only IDs (lighter payload)
        >>> ids = details.find_all_chemical_details(projection="all-ids")
        >>> for chem in ids[:10]:
        ...     print(f"{chem['dtxsid']}: {chem['dtxcid']}")
    """
    endpoint = "/chemical/all"
    params = {'next': next_page}
    if projection:
        params['projection'] = projection

    return self._make_cached_request(endpoint, params=params, use_cache=use_cache)