Unifac 2.0 Decomposition - #67

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shashankNREL wants to merge 8 commits into

NatLabRockies:mainfrom

shashankNREL:astm-v2

Commits on Aug 20, 2026

Script to decompose molecules in to structural groups defined by Gani
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6c4c80b

Commits on Aug 21, 2026

Format w/black
d-montgomery
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79eeb92
Add rdkit and update path for refCompounds
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ad2b092
Add rdkit to list of dependencies in docs
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b4bea08
Resolve codespell failure
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Format...
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88a9fd7
Update version in pyproject.toml for rdkit dependency update
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e13dc93

Commits on Aug 31, 2026

Helper routines to build unifac 2.0 decompositions
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75c674e