PubChem CID-SMILES topology classification snapshot
收藏Zenodo2026-04-15 更新2026-05-26 收录
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https://zenodo.org/doi/10.5281/zenodo.19599331
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资源简介：
Topology annotations for the current PubChem CID-SMILES snapshot.
The Parquet artifact stores one row per PubChem CID with boolean columns for parse and topology status, plus 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 and run metadata, and 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.
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Zenodo创建时间：
2026-04-15
