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update aa-mapping documentation: add links to pdbfixer source
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@@ -2,23 +2,23 @@
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PDB structures often contain modified amino acid residues (e.g., selenomethionine MSE,
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phosphoserine SEP). P2Rank maps these to standard amino acids for feature calculation.
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The `aa_mapping` parameter controls which mappings are used.
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The `-aa_mapping` parameter controls which mappings are used.
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## Modes
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| Mode | Description | Mappings |
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|------|-------------|----------|
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| `minimal` | Default, backward-compatible (MSE→MET, MEN→ASN only) | 2 |
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| `pdbfixer` | Extended set from [OpenMM pdbfixer](https://github.com/openmm/pdbfixer) | 87 |
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| `/path/to/file.csv` | Custom user-provided mapping file | User-defined |
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| Mode | Description | Mappings |
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|------|---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------|----------|
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| `minimal` | Default, backward-compatible (MSE→MET, MEN→ASN only) | 2 |
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| `pdbfixer` | Extended set from [pdbfixer](https://github.com/openmm/pdbfixer) ([source code](https://github.com/openmm/pdbfixer/blob/94cfa4c0ca551cdc5f13320f9a658efd59f2b881/pdbfixer/pdbfixer.py#L66)) | 87 |
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| `/path/to/file.csv` | Custom user-provided mapping file | User-defined |
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Residue codes not in the active mapping pass through unchanged.
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**`minimal`** preserves original P2Rank behavior. Sufficient for most X-ray/cryo-EM structures.
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**`minimal`** preserves original P2Rank behavior.
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**`pdbfixer`** covers phosphorylated, methylated, and acetylated residues, selenocysteine,
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histidine protonation variants, D-amino acids, and other modifications. Recommended when
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structures contain many modified residues.
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**`pdbfixer`** covers comprehensive set of phosphorylated, methylated, and acetylated residues, selenocysteine,
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histidine protonation variants, D-amino acids, and other modifications.
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Derived from pdbfixer 1.12 (2025-10-01) , with one mapping ommited.
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## Usage
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@@ -36,10 +36,9 @@ prank predict -f protein.pdb -aa_mapping /path/to/my-mappings.csv
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## Custom Mapping Files
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Any value other than `minimal` or `pdbfixer` is treated as a file path.
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To load a file literally named "minimal" or "pdbfixer", use a path: `./minimal`.
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A custom file **replaces** all built-in mappings (it does not extend them).
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To add entries on top of the pdbfixer set, copy the bundled `aa-mapping-pdbfixer.csv`
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To add entries on top of the pdbfixer set, copy the bundled [`aa-mapping-pdbfixer.csv`](src/main/resources/mappings/aa-mapping-pdbfixer.csv)
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and append your entries.
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Format — two-column CSV:
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