split_pdb
Split PDB files by molecular type to separate protein, nucleic acid, and ligand chains for individual processing.
Instructions
Split a multi-component PDB into separate files by molecular type.
WHEN TO USE
Use when query_pdb_structure reveals a mix of protein, nucleic acid, and/or ligand chains that need to be processed differently. Common reasons:
You want to fix the protein chain but retain the ligand as-is.
The structure contains DNA/RNA that requires different force-field treatment from the protein.
You want to inspect or modify a single chain in isolation.
WORKFLOW POSITION
Optional step between query_pdb_structure (step 1) and fix_pdb_structure. After splitting, run fix_pdb_structure on the protein file, then use assemble_pdb_structures to recombine before relaxation.
OUTPUT — WHAT TO CHECK
Verify that the ligand list matches what you saw in query_pdb_structure. If a ligand is missing, it may have been classified as an ion (and silently dropped) or the HETATM record name was not in the ligand detection list.
DECISION GUIDANCE
output_prefix: Use a descriptive prefix so file names are clear, e.g. "my_protein" yields "my_protein_protein_A.pdb".
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| notes | No | Record your reason for splitting (e.g. "separating protein from ATP ligand before fixing protein only"). | |
| input_pdb | Yes | Path to the input PDB file. | |
| output_prefix | No | Prefix for output filenames (default: input stem). |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||