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.本数据集为当前PubChem CID-SMILES快照的拓扑注释。该Parquet制品以每条PubChem CID对应一行的格式，存储了连通分量计数、连通分子的精确直径、三角形与正方形基序计数、平均局部聚类系数与正方形聚类系数，以及通过smiles-parser与geometric-traits工具计算得到的以下拓扑谓词：树、森林、仙人掌图、弦图、平面图、外平面图、k23同胚、k33同胚、k4同胚、二部图。该JSON附属文件存储了聚合计数、解析与拓扑错误总数以及运行元数据，而SVG信息图则提供了本次运行便于访问的可视化摘要。源快照链接：https://ftp.ncbi.nlm.nih.gov/pubchem/Compound/Extras/CID-SMILES.gz。