PubChem CID-SMILES topology classification snapshot

Topology annotations for the current PubChem CID-SMILES snapshot.

The Parquet artifact stores one row per PubChem CID with connected-component counts, exact diameters for connected molecules, triangle and square motif counts, mean local and square clustering coefficients, and the following topology predicates computed with smiles-parser and geometric-traits: tree, forest, cactus, chordal, planar, outerplanar, k23_homeomorph, k33_homeomorph, k4_homeomorph, bipartite.

The JSON sidecar stores aggregate counts, parse and topology error totals, and run metadata, while the SVG infographic provides an accessible visual summary of the run. Source snapshot URL: https://ftp.ncbi.nlm.nih.gov/pubchem/Compound/Extras/CID-SMILES.gz.