ILThermoPy

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 PyPI:

pip install ilthermopy

Requirements

1. Python 3.7+;
2. requests;
3. pandas;
4. importlib_resources for Python 3.7 and 3.8.

Useful links

1. ILThermo 2.0: public web application for the ILThermo 2.0 database.
2. Documentation: cookbook, API reference, and changelog.
3. PyPI package: package distribution page.
4. GitHub repository: source code and release history.
5. Issue tracker: bug reports and maintenance notes.
6. Update tools: scripts for semi-automatic refresh of structural information after ILThermo database updates.

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 CITATION.cff.