HPC Tier Module

Molecule Graph Validity - deterministic chemical validity check (no AI)

Compute CHEMICAL VALIDITY over an explicit atom-bond GRAPH - the headline "validity %" that molecular-generation pipelines report - with NO model, NO training, and NO AI.

This tool runs inside GDBS HPC. What it computes and the authorities it applies are below.

What it is

Compute CHEMICAL VALIDITY over an explicit atom-bond GRAPH - the headline "validity %" that molecular-generation pipelines report - with NO model, NO training, and NO AI. Give a molecule as { atoms:[{element}], bonds:[{a,b,order}], charges? } (0-indexed atoms; bond order in 1, 1.5, 2, 3). The plugin sums each atom's incident bond orders, applies formal charge, and flags any atom whose valence is not allowed by the cited standard-valence table (C=4, N=3, O=2, H=1, S=2/4/6, P=3/5, halogens=1, B=3); it also requires a single connected graph. A molecule is VALID iff every atom is well-formed and the graph is connected, and over a list it reports the batch validity %. All arithmetic is exact integer (bond orders carried in half-bond units, so aromatic 1.5 bonds sum exactly). HONEST: "valid" means WELL-FORMED under the octet/valence model - NOT that the molecule is real, stable, or synthesizable. This is a VERIFIABLE REFERENT for the validity check that generators headline; it does not generate molecules and makes no "beats/matches <generator>" claim (that would need a matched-frame benchmark we have not run). The graph is a defined geometric embedding; integration of the alternative geometric embedding is a flagged next step.

Honest scope

Deterministic and citation-backed: every figure is exact arithmetic or a cited rule. Any year- or jurisdiction-indexed value is a confirmable input, never an eternal hardcode. This is a computation tool, not professional (legal, tax, medical, or financial) advice - confirm against the controlling authority for your context.

Authorities cited

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Open it inside GDBS to save runs to Sandbox, attach results to a Worklog case, or share through a Gate client portal - all in the browser, nothing uploaded to anyone’s cloud.

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