molclaw-mol-topology-metrics

To compute topological descriptors from SMILES strings, you input a list of molecules and receive structured metrics including TPSA, Chi0–Chi4, Hall–Kier alpha, and Kappa1–Kappa3 for each molecule.

Topological molecular descriptors for cheminformatics feature generation include TPSA, valence and non-valence Chi indices, Hall–Kier alpha, and Kappa shape indices, which this Skill computes from SMILES.

You can batch process SMILES strings to calculate TPSA and Kappa indices for molecule screening by submitting a list of molecules and receiving a structured JSON array of metrics per molecule.

Yes, this approach provides both valence and non-valence Chi0–Chi4 indices for property analysis, alongside Hall–Kier alpha and Kappa1–Kappa3 shape indices, ensuring consistent inputs for downstream modeling.

The best way to standardize topological molecular descriptors for reproducible chemoinformatics workflows is to compute them directly from SMILES, removing manual feature extraction and ensuring consistent metrics like TPSA and Chi indices.