structure_info
Extract key information from molecular structure files, including atom/bond counts, molecular weight, formal charge, chains, residues, and sample properties like docking scores.
Instructions
Inspect a structure file: number of structures, per-structure atom/bond counts, title, formal charge, molecular weight, chains/residues, and a sample of named properties (e.g. docking scores). Works on any format Schrödinger reads.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| input_path | Yes | ||
| max_structures | No |