molclaw-mol-structure-metrics

What problem does it solve?

Calculates comprehensive molecular structure complexity descriptors for lists of SMILES so users can quickly quantify and compare structural features across molecules for screening, filtering, or feature engineering.

Core Features & Use Cases

• Per-molecule metrics: Returns rotatable bond counts, total/aromatic/aliphatic/saturated ring counts, heteroatom counts, fraction of sp3 carbons (Fsp³), and bridgehead atom counts for each SMILES.
• Batch processing: Accepts lists of SMILES and yields a structured metrics array suitable for downstream filtering, scoring, or ML feature assembly.
• Use case: Filter a screening library by Fsp³ and ring complexity to prioritize synthesizable, drug-like candidates or generate descriptors for a QSAR model.

Quick Start

Calculate molecular structure complexity metrics for the SMILES list ["NC@@HC(=O)O","CC(C)C1=CC=CC=C1"] and return a metrics array containing rotatable bonds, ring counts, heteroatom counts, Fsp3, and bridgehead atom counts.