Welcome to ILThermoPy’s documentation!

ILThermoPy is an unofficial Python package for retrieving data from ILThermo 2.0 and enriching ionic-liquid records with molecular identifiers such as SMILES. It is intended for cheminformatics, molecular thermodynamics, and machine-learning workflows that need ILThermo data in a more structure-aware form.

Status and scope

  • Usable package for accessing ILThermo 2.0 data and combining retrieved records with stored molecular-structure annotations.

  • Unofficial interface: ILThermoPy is not affiliated with, maintained by, or endorsed by NIST.

  • External-service-dependent: ILThermo 2.0 does not provide a stable public web API, so this package depends on the current behavior of the ILThermo web service.

  • Molecular-identifier enrichment depends on stored mappings from ILThermo compound identifiers to manually checked structural data; new ILThermo updates may require refreshing those mappings.

  • Intended for cheminformatics, molecular thermodynamics, and ML-ready ionic-liquid data workflows.

What problem does it solve?

ILThermo 2.0 contains experimental physicochemical-property data for ionic liquids, but the public web interface primarily describes molecular components by names. For many downstream workflows, names are not enough: cheminformatics, substructure search, descriptor generation, data cleaning, and ML model building usually require machine-readable molecular identifiers.

ILThermoPy bridges this gap by retrieving ILThermo records and adding stored SMILES annotations for known ionic-liquid components. The structural annotations were prepared through semi-automatic name-to-structure conversion followed by manual validation, making the extracted data easier to use in computational chemistry and data-driven thermodynamics workflows.

Typical use cases include:

  • collecting ILThermo records for selected properties, compounds, or years;

  • preparing ionic-liquid datasets for descriptor calculation and ML pipelines;

  • linking thermodynamic measurements to cation/anion structures;

  • checking which ILThermo compounds already have stored structural annotations;

  • updating local structural mappings when the external ILThermo database changes.

The package is intentionally small. It should be treated as a practical access and enrichment layer over an external web service, not as an official ILThermo API or a complete curated thermodynamic database.

Installation

ILThermoPy can be installed from the PyPI package:

pip install ilthermopy

Requirements

  1. Python 3.7+;

  2. requests;

  3. pandas;

  4. importlib_resources for Python 3.7 and 3.8.

Citation

If ILThermoPy is useful in your work, please cite the Zenodo concept DOI (all versions), which resolves to the latest archived release:

Ivan Yu. Chernyshov. (2026). ILThermoPy: unofficial ILThermo 2.0 access and SMILES enrichment for ionic-liquid data workflows [Computer software]. Zenodo. https://doi.org/10.5281/zenodo.20218373

Citation metadata is also provided in the repository CITATION.cff file.

Indices and tables