Topological Regions and Carcinogenic Activities of 302 Polycyclic Aromatic Hydrocarbons

Meressa Welearegay's dataset contains tabulated information for 302 polycyclic aromatic hydrocarbons (PAHs). It includes molecule serial codes, IUPAC names, chemical structures, topological region counts, and experimental carcinogenicity values to facilitate predictive modeling.

Use Cases

• Predict carcinogenicity classifications using topological region counts (BFHC indices) as features.
• Analyze the relationship between fused benzene ring-based topology classifications and experimental carcinogenicity values.
• Build a model to map molecule serial codes or IUPAC names to their corresponding carcinogenicity classifications.

Strengths

• Contains 302 distinct polycyclic aromatic hydrocarbon (PAH) entries.
• Includes multiple specific data fields per molecule: IUPAC names, chemical structures, topological descriptors, and experimental carcinogenicity values.
• Released under a permissive CC BY 4.0 license for broad reuse.

Limitations

• Dataset is small in scope at 772.1 KB, limiting the scale of machine learning applications.
• Associated manuscript is under peer review, indicating the data may be preliminary and subject to change.
• Lacks explicit row and column counts, making initial data assessment more difficult.

Provenance

Source

Meressa Welearegay via figshare.

Collection Method

Compiled for a manuscript under peer review; specific collection methodology not detailed.

Freshness

Last updated March 24, 2026.