Chem-DCAT-AP

Extension of the DCAT Application Profile (DCAT-AP) tailored for chemistry-related data.
It adds links to use-case specific context and enables describing:

• chemical datasets (e.g. spectra, chromatograms, assay results)
• related samples, substances and instruments
• provenance, experimental conditions and other domain-specific metadata

From the LinkML schemas in src/chem_dcat_ap/schema/*.yaml, two Python datamodel variants are generated:

• A variant based on Python dataclasses
• A variant based on Pydantic models

Installation

pip install chem-dcat-ap

Requires Python >= 3.9, < 4.0.

Quick start

The package exposes the generated classes that correspond to the entities defined in the src/chem_dcat_ap/schema/*.yaml LinkML schemas.

import chem_dcat_ap
from chem_dcat_ap.datamodel.chem_dcat_ap import Dataset, DataGeneratingActivity

print(chem_dcat_ap.__version__)

dataset = Dataset(
    id="https://example.org/dataset/chem-001",
    title="Example chemical dataset",
    description="Minimal example dataset following the Chem-DCAT-AP schema.",
    was_generated_by=DataGeneratingActivity(
        id="https://example.org/activity/chem-001"
    ),
)

print(dataset)

For details about all available classes and fields, inspect the schema YAML files in src/chem_dcat_ap/schema/ and the generated module chem_dcat_ap.datamodel.chem_dcat_ap.

Documentation

• Project docs and schema reference: https://nfdi-de.github.io/dcat-ap-plus
• Source code: https://github.com/nfdi-de/chem-dcat-ap

License

MIT License. See the bundled LICENSE file for details.