query_pdb_structure
Inspect a PDB file to get a detailed chain-level summary, revealing chain types, numbering gaps, and structural breaks to guide subsequent structure preparation.
Instructions
Inspect a PDB file and return a detailed chain-level summary.
WHEN TO USE
Always call this FIRST before any fixing or relaxation. The output tells you what is actually in the file so you can make informed decisions about every subsequent step.
WORKFLOW POSITION
Step 1 of every session. Re-run after split_pdb if you need per-component details.
OUTPUT — WHAT TO CHECK
chains[*].type Confirm which chains are protein, DNA/RNA, ligand, or water. Ligand chains (type="ligand") cannot be directly relaxed with the built-in presets; they must be removed with fix_pdb_structure unless they have standard force-field parameters.
chains[*].numbering_gaps Each gap lists the flanking residues and the estimated number of missing residues. Gaps ≤ 5 residues are commonly modellable with fix_missing_residues=True. Larger gaps produce poor geometry and should be left open unless the user specifically requests loop modelling.
chains[*].structural_breaks A structural break that COINCIDES with a numbering gap is strong evidence for genuinely missing coordinates. A structural break WITHOUT a numbering gap may indicate a clashing insertion or bad crystal contact — flag this to the user.
chains[*].sequence Verify the sequence is complete and plausible. Unknown residues appear as [XXX].
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| notes | No | Record why you are querying this file (e.g. "initial inspection before deciding chain selection and pH"). | |
| input_pdb | Yes | Path to the PDB or mmCIF file. |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||