Early-stage scientific Python tools for molecular thermodynamics, chemical data, quantum-chemistry workflows, and ML-ready chemistry datasets.
muCommons collects projects connected by a common goal: making molecular thermodynamic and computational-chemistry data easier to access, audit, enrich, and reuse in cheminformatics and machine-learning workflows.
| Repository | Status | Purpose |
|---|---|---|
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 in an early stage. ILThermoPy is the main usable package; molsemble is public for transparent design and early development.
Maintained by Ivan Yu. Chernyshov.
