AHMGF (Armstrong’s Hierarchical Molecular Graph Framework) is a nested chemical notation designed to capture hierarchical relationships between chemical units, allowing multi-layered, clustered, or surface-oxidized molecular structures to be represented independent of spatial coordinates.
Each chemical unit is represented as a node, with:
Nesting denoting hierarchical adjacency (containment or connection).
Multiplicities quantifying repeated subunits.
This reference implementation demonstrates how to construct, parse, and compute true multiplicities from nested molecular structures, making AHMGF fully computable and compatible with materials informatics workflows.
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Hierarchical structure handling: Supports arbitrary nesting and multiple branching layers.
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Multiplicities: Correctly computes counts even for repeated subunits.
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Bidirectional parsing: Generate AHMGF notation from input molecules and parse back into quantitative counts.
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Flexible input: Handles central atoms, edges, inner layers, and sub-branching.
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Reference-ready: Serves as a canonical, reproducible implementation.
- Original paper link on Chemrxiv: https://doi.org/10.26434/chemrxiv.15000143/v1
- OSF Project link: https://doi.org/10.17605/OSF.IO/V4CDF