molclaw-mol-topology-metrics

What problem does it solve?

Calculate standardized topological molecular descriptors for lists of SMILES strings to remove manual feature extraction and ensure consistent, reproducible inputs for downstream analysis and modeling.

Core Features & Use Cases

• Comprehensive Descriptor Set: Returns Topological Polar Surface Area (TPSA), valence and non-valence Chi indices (Chi0–Chi4), Hall–Kier alpha, and Kappa shape indices (Kappa1–Kappa3) per molecule.
• Batch Processing for Pipelines: Accepts lists of SMILES and produces structured metrics ready for filtering, ML feature engineering, or screening workflows.
• Use Case: Ideal for chemoinformatics teams building screening filters or training property-prediction models where consistent topology descriptors are required.

Quick Start

Calculate TPSA, Chi0–Chi4 (valence and non-valence), Hall–Kier alpha, and Kappa1–Kappa3 for the SMILES list NC@@HC(=O)O, CC(C)C1=CC=CC=C1 and return a JSON array of metrics per molecule.