Scientific Python tools for molecular thermodynamics, chemical data access, quantum-chemistry workflows, and ML-ready chemistry datasets.
muCommons develops small, audit-friendly projects around a shared goal: making chemistry data and computational workflows easier to access, inspect, rebuild, enrich, and reuse in cheminformatics and machine-learning research.
| Repository | Status | Purpose |
|---|---|---|
NistChemPy |
usable | Python/CLI package for searching, accessing, parsing, and locally indexing records from the NIST Chemistry WebBook / SRD 69 |
NistChemData |
companion workflows | Local reconstruction and download scripts built on NistChemPy; intended for user-local WebBook-derived artifacts, not as a redistributed data archive |
ILThermoPy |
usable | Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for thermodynamics, cheminformatics, and ML workflows |
molsemble |
pre-alpha | Design-controlled Python/CLI package for restartable molecular-ensemble and quantum-chemistry workflow orchestration |
The organization is currently focused on three related areas:
- chemistry database access and local reconstruction workflows;
- molecular thermodynamics datasets and enrichment tools;
- restartable quantum-chemistry and molecular-ensemble workflow orchestration.
Most repositories are early-stage research software. Usable packages aim to provide explicit provenance, clear licensing boundaries, small reproducible workflows, and automation-friendly Python/CLI interfaces.
Maintained by Ivan Yu. Chernyshov.
