muCommons
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.
Popular repositories Loading
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NistChemPy NistChemPy Public
Unofficial Python tools for querying NIST Chemistry WebBook pages and extracting molecular-property records.
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NistChemData NistChemData Public
A repository for physico-chemical data extracted from the NIST Chemistry WebBook
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ILThermoPy ILThermoPy Public
Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.
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molsemble molsemble Public
Python toolkit for reproducible molecular-ensemble and quantum-chemistry workflow orchestration.
Python
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Repositories
- NistChemPy Public
Unofficial Python tools for querying NIST Chemistry WebBook pages and extracting molecular-property records.
- .github Public
- NistChemData Public
A repository for physico-chemical data extracted from the NIST Chemistry WebBook
- ILThermoPy Public
Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.
- molsemble Public
Python toolkit for reproducible molecular-ensemble and quantum-chemistry workflow orchestration.
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