Datasets:
Add normalized Parquet train/test InterPro entry table
Browse files- README.md +198 -0
- data/test-00000-of-00001.parquet +3 -0
- data/train-00000-of-00001.parquet +3 -0
- dataset_summary.json +119 -0
- metadata/database_info.parquet +3 -0
- scripts/prepare_interpro_dataset.py +467 -0
README.md
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| 1 |
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---
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| 2 |
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pretty_name: InterPro Entries
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license: other
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tags:
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- biology
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- protein
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- protein-family
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- protein-domain
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| 9 |
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- interpro
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- ontology
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- parquet
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configs:
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- config_name: default
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data_files:
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- split: train
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path: data/train-*.parquet
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- split: test
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path: data/test-*.parquet
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---
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# InterPro Entries
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This dataset contains a viewer-friendly Parquet table derived from the InterPro current release files in this repository. Each row is one InterPro entry from `current_release/interpro.xml.gz`.
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The original source release files remain in the repository. The default `datasets` configuration uses the normalized Parquet files under `data/` so that the Hugging Face Dataset Viewer and `load_dataset()` can read the entries directly.
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Large release artifacts such as `current_release/match_complete.xml.gz`, `current_release/protein2ipr.dat.gz`, and `current_release/sites.xml.gz` are preserved as source files but are not loaded by the default table.
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## Splits
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The split is deterministic by InterPro identifier: `sha256(interpro_id) % 10`. Bucket `0` is `test`; buckets `1` through `9` are `train`.
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| Split | Rows |
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|---|---:|
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| train | 46,440 |
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| 36 |
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| test | 5,049 |
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| total | 51,489 |
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## Dataset Statistics
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| 40 |
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| Field | Value |
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|---|---:|
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| InterPro release | `108.0` |
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| Release date | `29th January 2026` |
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| Entries | 51,489 |
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| 46 |
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| Member database rows | 18 |
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| 47 |
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| Entries with GO mappings | 14,799 |
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| InterPro-to-GO mapping rows | 30,200 |
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| Entries with structures | 30,172 |
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| Entries with publications | 38,194 |
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| Entry type | Rows |
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|---|---:|
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| Family | 27,308 |
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| Domain | 19,276 |
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| Homologous_superfamily | 3,510 |
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| Conserved_site | 768 |
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| 58 |
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| Repeat | 395 |
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| Active_site | 133 |
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| Binding_site | 82 |
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| 61 |
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| PTM | 17 |
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| GO category | Mappings |
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|---|---:|
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| molecular_function | 13,802 |
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| 66 |
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| biological_process | 11,059 |
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| cellular_component | 5,339 |
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| 68 |
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## Usage
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Install the Hugging Face Datasets library:
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| 72 |
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```bash
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pip install datasets
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```
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Load all splits:
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```python
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from datasets import load_dataset
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ds = load_dataset("LiteFold/InterPro")
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print(ds)
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row = ds["train"][0]
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print(row["interpro_id"], row["name"], row["entry_type"])
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```
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Load one split:
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```python
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from datasets import load_dataset
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train = load_dataset("LiteFold/InterPro", split="train")
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test = load_dataset("LiteFold/InterPro", split="test")
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```
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Stream rows without downloading the full table first:
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```python
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from datasets import load_dataset
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stream = load_dataset("LiteFold/InterPro", split="train", streaming=True)
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for row in stream.take(5):
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print(row["interpro_id"], row["short_name"], row["protein_count"])
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```
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Filter entries with GO mappings:
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```python
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from datasets import load_dataset
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ds = load_dataset("LiteFold/InterPro", split="train")
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with_go = ds.filter(lambda row: row["go_count"] > 0)
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print(with_go[0]["interpro_id"], with_go[0]["go_ids"])
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```
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Filter protein domains with PDB structures:
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```python
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from datasets import load_dataset
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ds = load_dataset("LiteFold/InterPro", split="train")
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domains_with_structures = ds.filter(
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lambda row: row["entry_type"] == "Domain" and row["structure_count"] > 0
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)
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print(domains_with_structures[0]["interpro_id"], domains_with_structures[0]["pdb_ids"][:5])
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```
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Load release database metadata directly:
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```python
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import pandas as pd
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from huggingface_hub import hf_hub_download
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path = hf_hub_download(
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repo_id="LiteFold/InterPro",
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repo_type="dataset",
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filename="metadata/database_info.parquet",
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)
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database_info = pd.read_parquet(path)
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print(database_info)
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```
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## Columns
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| Column | Description |
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| 148 |
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|---|---|
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| `interpro_id` | InterPro accession, such as `IPR000001`. |
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| `interpro_numeric_id` | Numeric portion of `interpro_id`. |
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| `name` | Full InterPro entry name. |
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| 152 |
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| `short_name` | Short InterPro entry name from the XML attribute. |
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| 153 |
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| `entry_type` | Entry class, such as `Family`, `Domain`, or `Homologous_superfamily`. |
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| 154 |
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| `protein_count` | Number of proteins matched by the entry in the release XML. |
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| 155 |
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| `is_llm` | Whether the entry is marked as LLM-generated in the source XML. |
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| 156 |
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| `is_llm_reviewed` | Whether the LLM marker is reviewed in the source XML. |
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| `abstract` | Normalized text from the entry abstract. |
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| `go_ids` | GO identifiers mapped to the InterPro entry. |
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| `go_terms` | GO term names corresponding to `go_ids`. |
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| `go_categories` | GO namespaces corresponding to `go_ids`. |
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| `go_count` | Number of mapped GO terms. |
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| `member_databases` | Member databases contributing signatures. |
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| `member_accessions` | Signature accessions from member databases. |
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| `member_names` | Signature names from member databases. |
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| `member_protein_counts` | Protein counts for member signatures. |
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| `member_count` | Number of member signatures. |
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| `external_databases` | External resource database names. |
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| `external_accessions` | External resource accessions. |
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| `external_xrefs` | Combined external cross-references as `DB:ACCESSION`. |
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| `external_xref_count` | Number of external cross-references. |
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| `pdb_ids` | PDB structure identifiers. |
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| `structure_count` | Number of PDB structure links. |
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| `publication_ids` | InterPro publication identifiers. |
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| `pubmed_ids` | PubMed identifiers, when available. |
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| `publication_titles` | Publication titles. |
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| `publication_years` | Publication years, with `0` used when missing. |
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| 177 |
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| `publication_count` | Number of publications attached to the entry. |
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| 178 |
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| `parent_ids` | Parent InterPro entries from the XML hierarchy. |
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| `child_ids` | Child InterPro entries from the XML hierarchy. |
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| 180 |
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| `parent_count` | Number of parents. |
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| 181 |
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| `child_count` | Number of children. |
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| `tree_depth` | Minimum hierarchy depth from `ParentChildTreeFile.txt`, when present. |
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| `taxonomy_names` | Taxa listed in the taxonomy distribution. |
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| `taxonomy_protein_counts` | Protein counts for `taxonomy_names`. |
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| `taxonomy_count` | Number of taxonomy distribution rows. |
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| `key_species_names` | Key species names listed for the entry. |
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| `key_species_protein_counts` | Protein counts for `key_species_names`. |
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| `key_species_count` | Number of key species rows. |
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| `in_entry_list` | Whether the entry appears in `entry.list`. |
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| `entry_list_type` | Entry type from `entry.list`. |
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| `entry_list_name` | Entry name from `entry.list`. |
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| `names_dat_name` | Entry name from `names.dat`. |
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| `short_names_dat_name` | Short name from `short_names.dat`. |
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| `split_bucket` | Deterministic split bucket from `sha256(interpro_id) % 10`. |
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## Preparation
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The normalization script used to create the Parquet files is included at `scripts/prepare_interpro_dataset.py`.
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data/test-00000-of-00001.parquet
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version https://git-lfs.github.com/spec/v1
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oid sha256:da82f415ec9ece8eba0441fdbc7fa67b30ff839e7ab3ac0078d4ea838de18e5d
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size 3319102
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data/train-00000-of-00001.parquet
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version https://git-lfs.github.com/spec/v1
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oid sha256:01a1a4dbdb606336d593586d89be0da6d15ed65a3c80fb1b6f0aed210569145b
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size 25874374
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dataset_summary.json
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{
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"source": "LiteFold/InterPro",
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"release": "108.0",
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"release_date": "29th January 2026",
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"last_entry": "IPR061508",
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"entry_rows": 51489,
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"database_info_rows": 18,
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"entry_list_rows": 51489,
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"names_dat_rows": 51489,
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"short_names_dat_rows": 51489,
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"tree_entries": 10748,
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"interpro2go_mapping_rows": 30200,
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"release_notes_interpro2go_mappings": 30200,
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"splits": {
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"train": 46440,
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"test": 5049
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},
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"split_strategy": "deterministic sha256(interpro_id) % 10; bucket 0 is test, buckets 1-9 are train",
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"entry_type_counts": {
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"Family": 27308,
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"Domain": 19276,
|
| 22 |
+
"Homologous_superfamily": 3510,
|
| 23 |
+
"Conserved_site": 768,
|
| 24 |
+
"Repeat": 395,
|
| 25 |
+
"Active_site": 133,
|
| 26 |
+
"Binding_site": 82,
|
| 27 |
+
"PTM": 17
|
| 28 |
+
},
|
| 29 |
+
"entries_with_go": 14799,
|
| 30 |
+
"entries_with_members": 51489,
|
| 31 |
+
"entries_with_structures": 30172,
|
| 32 |
+
"entries_with_publications": 38194,
|
| 33 |
+
"top_member_databases": {
|
| 34 |
+
"PFAM": 26620,
|
| 35 |
+
"PANTHER": 10491,
|
| 36 |
+
"NCBIFAM": 7069,
|
| 37 |
+
"CDD": 5040,
|
| 38 |
+
"PIRSF": 3223,
|
| 39 |
+
"CATHGENE3D": 2820,
|
| 40 |
+
"HAMAP": 2386,
|
| 41 |
+
"PRINTS": 1938,
|
| 42 |
+
"SSF": 1649,
|
| 43 |
+
"PROFILE": 1303,
|
| 44 |
+
"PROSITE": 1282,
|
| 45 |
+
"SMART": 1276,
|
| 46 |
+
"SFLD": 160
|
| 47 |
+
},
|
| 48 |
+
"go_category_counts": {
|
| 49 |
+
"molecular_function": 13802,
|
| 50 |
+
"biological_process": 11059,
|
| 51 |
+
"cellular_component": 5339
|
| 52 |
+
},
|
| 53 |
+
"top_external_databases": {
|
| 54 |
+
"REACTOME": 497598,
|
| 55 |
+
"METACYC": 78901,
|
| 56 |
+
"EC": 12551,
|
| 57 |
+
"GP": 6186,
|
| 58 |
+
"PROSITEDOC": 1485,
|
| 59 |
+
"IUPHAR": 185,
|
| 60 |
+
"CAZY": 116
|
| 61 |
+
},
|
| 62 |
+
"columns": [
|
| 63 |
+
"interpro_id",
|
| 64 |
+
"interpro_numeric_id",
|
| 65 |
+
"name",
|
| 66 |
+
"short_name",
|
| 67 |
+
"entry_type",
|
| 68 |
+
"protein_count",
|
| 69 |
+
"is_llm",
|
| 70 |
+
"is_llm_reviewed",
|
| 71 |
+
"abstract",
|
| 72 |
+
"go_ids",
|
| 73 |
+
"go_terms",
|
| 74 |
+
"go_categories",
|
| 75 |
+
"go_count",
|
| 76 |
+
"member_databases",
|
| 77 |
+
"member_accessions",
|
| 78 |
+
"member_names",
|
| 79 |
+
"member_protein_counts",
|
| 80 |
+
"member_count",
|
| 81 |
+
"external_databases",
|
| 82 |
+
"external_accessions",
|
| 83 |
+
"external_xrefs",
|
| 84 |
+
"external_xref_count",
|
| 85 |
+
"pdb_ids",
|
| 86 |
+
"structure_count",
|
| 87 |
+
"publication_ids",
|
| 88 |
+
"pubmed_ids",
|
| 89 |
+
"publication_titles",
|
| 90 |
+
"publication_years",
|
| 91 |
+
"publication_count",
|
| 92 |
+
"parent_ids",
|
| 93 |
+
"child_ids",
|
| 94 |
+
"parent_count",
|
| 95 |
+
"child_count",
|
| 96 |
+
"tree_depth",
|
| 97 |
+
"taxonomy_names",
|
| 98 |
+
"taxonomy_protein_counts",
|
| 99 |
+
"taxonomy_count",
|
| 100 |
+
"key_species_names",
|
| 101 |
+
"key_species_protein_counts",
|
| 102 |
+
"key_species_count",
|
| 103 |
+
"in_entry_list",
|
| 104 |
+
"entry_list_type",
|
| 105 |
+
"entry_list_name",
|
| 106 |
+
"names_dat_name",
|
| 107 |
+
"short_names_dat_name",
|
| 108 |
+
"split_bucket"
|
| 109 |
+
],
|
| 110 |
+
"source_files_used": [
|
| 111 |
+
"current_release/interpro.xml.gz",
|
| 112 |
+
"current_release/entry.list",
|
| 113 |
+
"current_release/names.dat",
|
| 114 |
+
"current_release/short_names.dat",
|
| 115 |
+
"current_release/ParentChildTreeFile.txt",
|
| 116 |
+
"current_release/interpro2go",
|
| 117 |
+
"current_release/release_notes.txt"
|
| 118 |
+
]
|
| 119 |
+
}
|
metadata/database_info.parquet
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:8aa65e0a5a7d151a6391c3f7272d6db34eb0e469e0df8951bc8c9ee877efe6b5
|
| 3 |
+
size 3287
|
scripts/prepare_interpro_dataset.py
ADDED
|
@@ -0,0 +1,467 @@
|
|
|
|
|
|
|
|
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|
|
|
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|
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|
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|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
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|
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|
|
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|
|
|
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|
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|
|
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|
|
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|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
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|
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|
|
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|
|
|
|
|
|
|
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|
|
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|
|
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|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
#!/usr/bin/env python3
|
| 2 |
+
"""Build viewer-friendly Parquet splits for LiteFold/InterPro."""
|
| 3 |
+
|
| 4 |
+
from __future__ import annotations
|
| 5 |
+
|
| 6 |
+
import argparse
|
| 7 |
+
import gzip
|
| 8 |
+
import hashlib
|
| 9 |
+
import json
|
| 10 |
+
import re
|
| 11 |
+
import shutil
|
| 12 |
+
import xml.etree.ElementTree as ET
|
| 13 |
+
from collections import Counter
|
| 14 |
+
from pathlib import Path
|
| 15 |
+
from typing import Any
|
| 16 |
+
|
| 17 |
+
import pandas as pd
|
| 18 |
+
|
| 19 |
+
|
| 20 |
+
ENTRY_COLUMNS = [
|
| 21 |
+
"interpro_id",
|
| 22 |
+
"interpro_numeric_id",
|
| 23 |
+
"name",
|
| 24 |
+
"short_name",
|
| 25 |
+
"entry_type",
|
| 26 |
+
"protein_count",
|
| 27 |
+
"is_llm",
|
| 28 |
+
"is_llm_reviewed",
|
| 29 |
+
"abstract",
|
| 30 |
+
"go_ids",
|
| 31 |
+
"go_terms",
|
| 32 |
+
"go_categories",
|
| 33 |
+
"go_count",
|
| 34 |
+
"member_databases",
|
| 35 |
+
"member_accessions",
|
| 36 |
+
"member_names",
|
| 37 |
+
"member_protein_counts",
|
| 38 |
+
"member_count",
|
| 39 |
+
"external_databases",
|
| 40 |
+
"external_accessions",
|
| 41 |
+
"external_xrefs",
|
| 42 |
+
"external_xref_count",
|
| 43 |
+
"pdb_ids",
|
| 44 |
+
"structure_count",
|
| 45 |
+
"publication_ids",
|
| 46 |
+
"pubmed_ids",
|
| 47 |
+
"publication_titles",
|
| 48 |
+
"publication_years",
|
| 49 |
+
"publication_count",
|
| 50 |
+
"parent_ids",
|
| 51 |
+
"child_ids",
|
| 52 |
+
"parent_count",
|
| 53 |
+
"child_count",
|
| 54 |
+
"tree_depth",
|
| 55 |
+
"taxonomy_names",
|
| 56 |
+
"taxonomy_protein_counts",
|
| 57 |
+
"taxonomy_count",
|
| 58 |
+
"key_species_names",
|
| 59 |
+
"key_species_protein_counts",
|
| 60 |
+
"key_species_count",
|
| 61 |
+
"in_entry_list",
|
| 62 |
+
"entry_list_type",
|
| 63 |
+
"entry_list_name",
|
| 64 |
+
"names_dat_name",
|
| 65 |
+
"short_names_dat_name",
|
| 66 |
+
"split_bucket",
|
| 67 |
+
]
|
| 68 |
+
|
| 69 |
+
|
| 70 |
+
def normalize_text(value: str | None) -> str | None:
|
| 71 |
+
if value is None:
|
| 72 |
+
return None
|
| 73 |
+
text = re.sub(r"\s+", " ", value).strip()
|
| 74 |
+
return text or None
|
| 75 |
+
|
| 76 |
+
|
| 77 |
+
def parse_int(value: str | None) -> int | None:
|
| 78 |
+
if value is None or value == "":
|
| 79 |
+
return None
|
| 80 |
+
try:
|
| 81 |
+
return int(value)
|
| 82 |
+
except ValueError:
|
| 83 |
+
return None
|
| 84 |
+
|
| 85 |
+
|
| 86 |
+
def parse_bool(value: str | None) -> bool | None:
|
| 87 |
+
if value is None or value == "":
|
| 88 |
+
return None
|
| 89 |
+
lowered = value.lower()
|
| 90 |
+
if lowered == "true":
|
| 91 |
+
return True
|
| 92 |
+
if lowered == "false":
|
| 93 |
+
return False
|
| 94 |
+
return None
|
| 95 |
+
|
| 96 |
+
|
| 97 |
+
def stable_bucket(value: str, buckets: int = 10) -> int:
|
| 98 |
+
digest = hashlib.sha256(value.encode("utf-8")).hexdigest()[:16]
|
| 99 |
+
return int(digest, 16) % buckets
|
| 100 |
+
|
| 101 |
+
|
| 102 |
+
def text_of(parent: ET.Element, tag: str) -> str | None:
|
| 103 |
+
child = parent.find(tag)
|
| 104 |
+
if child is None:
|
| 105 |
+
return None
|
| 106 |
+
return normalize_text("".join(child.itertext()))
|
| 107 |
+
|
| 108 |
+
|
| 109 |
+
def xref_value(db: str | None, dbkey: str | None) -> str:
|
| 110 |
+
if db and dbkey:
|
| 111 |
+
return f"{db}:{dbkey}"
|
| 112 |
+
return dbkey or db or ""
|
| 113 |
+
|
| 114 |
+
|
| 115 |
+
def parse_two_column_file(path: Path) -> dict[str, str]:
|
| 116 |
+
mapping: dict[str, str] = {}
|
| 117 |
+
if not path.exists():
|
| 118 |
+
return mapping
|
| 119 |
+
with path.open("r", encoding="utf-8", errors="replace") as handle:
|
| 120 |
+
for line in handle:
|
| 121 |
+
stripped = line.rstrip("\n")
|
| 122 |
+
if not stripped:
|
| 123 |
+
continue
|
| 124 |
+
parts = stripped.split("\t", 1)
|
| 125 |
+
if len(parts) == 2 and parts[0].startswith("IPR"):
|
| 126 |
+
mapping[parts[0]] = parts[1]
|
| 127 |
+
return mapping
|
| 128 |
+
|
| 129 |
+
|
| 130 |
+
def parse_entry_list(path: Path) -> dict[str, dict[str, str]]:
|
| 131 |
+
entries: dict[str, dict[str, str]] = {}
|
| 132 |
+
if not path.exists():
|
| 133 |
+
return entries
|
| 134 |
+
with path.open("r", encoding="utf-8", errors="replace") as handle:
|
| 135 |
+
header = next(handle, "").rstrip("\n").split("\t")
|
| 136 |
+
for line in handle:
|
| 137 |
+
parts = line.rstrip("\n").split("\t")
|
| 138 |
+
if len(parts) != len(header):
|
| 139 |
+
continue
|
| 140 |
+
row = dict(zip(header, parts))
|
| 141 |
+
entry_id = row.get("ENTRY_AC")
|
| 142 |
+
if entry_id:
|
| 143 |
+
entries[entry_id] = row
|
| 144 |
+
return entries
|
| 145 |
+
|
| 146 |
+
|
| 147 |
+
def parse_tree_depths(path: Path) -> dict[str, int]:
|
| 148 |
+
depths: dict[str, int] = {}
|
| 149 |
+
pattern = re.compile(r"^(?P<prefix>-*)(?P<id>IPR\d+)::")
|
| 150 |
+
if not path.exists():
|
| 151 |
+
return depths
|
| 152 |
+
with path.open("r", encoding="utf-8", errors="replace") as handle:
|
| 153 |
+
for line in handle:
|
| 154 |
+
match = pattern.match(line.strip())
|
| 155 |
+
if not match:
|
| 156 |
+
continue
|
| 157 |
+
entry_id = match.group("id")
|
| 158 |
+
depth = len(match.group("prefix")) // 2
|
| 159 |
+
previous = depths.get(entry_id)
|
| 160 |
+
if previous is None or depth < previous:
|
| 161 |
+
depths[entry_id] = depth
|
| 162 |
+
return depths
|
| 163 |
+
|
| 164 |
+
|
| 165 |
+
def parse_interpro2go_count(path: Path) -> int:
|
| 166 |
+
count = 0
|
| 167 |
+
if not path.exists():
|
| 168 |
+
return count
|
| 169 |
+
with path.open("r", encoding="utf-8", errors="replace") as handle:
|
| 170 |
+
for line in handle:
|
| 171 |
+
stripped = line.strip()
|
| 172 |
+
if stripped and not stripped.startswith("!"):
|
| 173 |
+
count += 1
|
| 174 |
+
return count
|
| 175 |
+
|
| 176 |
+
|
| 177 |
+
def parse_release_notes(path: Path) -> dict[str, Any]:
|
| 178 |
+
notes = path.read_text(encoding="utf-8", errors="replace") if path.exists() else ""
|
| 179 |
+
release_match = re.search(r"Release\s+([0-9.]+),\s+([^\n]+)", notes)
|
| 180 |
+
last_entry_match = re.search(r"Last Entry\s+(IPR\d+)", notes)
|
| 181 |
+
go_match = re.search(r"Number of GO terms mapped to InterPro\s+-\s+([0-9]+)", notes)
|
| 182 |
+
return {
|
| 183 |
+
"release": release_match.group(1) if release_match else None,
|
| 184 |
+
"release_date": release_match.group(2).strip() if release_match else None,
|
| 185 |
+
"last_entry": last_entry_match.group(1) if last_entry_match else None,
|
| 186 |
+
"interpro_to_go_mappings": int(go_match.group(1)) if go_match else None,
|
| 187 |
+
}
|
| 188 |
+
|
| 189 |
+
|
| 190 |
+
def parse_dbinfo(release: ET.Element) -> list[dict[str, Any]]:
|
| 191 |
+
rows = []
|
| 192 |
+
for item in release.findall("dbinfo"):
|
| 193 |
+
rows.append(
|
| 194 |
+
{
|
| 195 |
+
"dbname": item.attrib.get("dbname"),
|
| 196 |
+
"version": item.attrib.get("version"),
|
| 197 |
+
"entry_count": parse_int(item.attrib.get("entry_count")),
|
| 198 |
+
"file_date": item.attrib.get("file_date"),
|
| 199 |
+
}
|
| 200 |
+
)
|
| 201 |
+
return rows
|
| 202 |
+
|
| 203 |
+
|
| 204 |
+
def extract_taxa(container: ET.Element | None) -> tuple[list[str], list[int]]:
|
| 205 |
+
names = []
|
| 206 |
+
counts = []
|
| 207 |
+
if container is None:
|
| 208 |
+
return names, counts
|
| 209 |
+
for taxon in container.findall("taxon_data"):
|
| 210 |
+
name = taxon.attrib.get("name")
|
| 211 |
+
count = parse_int(taxon.attrib.get("proteins_count"))
|
| 212 |
+
if name:
|
| 213 |
+
names.append(name)
|
| 214 |
+
counts.append(count if count is not None else 0)
|
| 215 |
+
return names, counts
|
| 216 |
+
|
| 217 |
+
|
| 218 |
+
def interpro_row(
|
| 219 |
+
elem: ET.Element,
|
| 220 |
+
entry_list: dict[str, dict[str, str]],
|
| 221 |
+
names_dat: dict[str, str],
|
| 222 |
+
short_names_dat: dict[str, str],
|
| 223 |
+
tree_depths: dict[str, int],
|
| 224 |
+
) -> dict[str, Any]:
|
| 225 |
+
entry_id = elem.attrib.get("id", "")
|
| 226 |
+
numeric_match = re.match(r"IPR(\d+)$", entry_id)
|
| 227 |
+
entry_info = entry_list.get(entry_id, {})
|
| 228 |
+
|
| 229 |
+
class_list = elem.find("class_list")
|
| 230 |
+
go_ids: list[str] = []
|
| 231 |
+
go_terms: list[str] = []
|
| 232 |
+
go_categories: list[str] = []
|
| 233 |
+
if class_list is not None:
|
| 234 |
+
for item in class_list.findall("classification"):
|
| 235 |
+
go_id = item.attrib.get("id")
|
| 236 |
+
if not go_id:
|
| 237 |
+
continue
|
| 238 |
+
go_ids.append(go_id)
|
| 239 |
+
go_terms.append(text_of(item, "description") or "")
|
| 240 |
+
go_categories.append(text_of(item, "category") or "")
|
| 241 |
+
|
| 242 |
+
member_databases: list[str] = []
|
| 243 |
+
member_accessions: list[str] = []
|
| 244 |
+
member_names: list[str] = []
|
| 245 |
+
member_protein_counts: list[int] = []
|
| 246 |
+
member_list = elem.find("member_list")
|
| 247 |
+
if member_list is not None:
|
| 248 |
+
for item in member_list.findall("db_xref"):
|
| 249 |
+
member_databases.append(item.attrib.get("db") or "")
|
| 250 |
+
member_accessions.append(item.attrib.get("dbkey") or "")
|
| 251 |
+
member_names.append(item.attrib.get("name") or "")
|
| 252 |
+
member_protein_counts.append(parse_int(item.attrib.get("protein_count")) or 0)
|
| 253 |
+
|
| 254 |
+
external_databases: list[str] = []
|
| 255 |
+
external_accessions: list[str] = []
|
| 256 |
+
external_xrefs: list[str] = []
|
| 257 |
+
external_doc_list = elem.find("external_doc_list")
|
| 258 |
+
if external_doc_list is not None:
|
| 259 |
+
for item in external_doc_list.findall("db_xref"):
|
| 260 |
+
db = item.attrib.get("db")
|
| 261 |
+
dbkey = item.attrib.get("dbkey")
|
| 262 |
+
external_databases.append(db or "")
|
| 263 |
+
external_accessions.append(dbkey or "")
|
| 264 |
+
external_xrefs.append(xref_value(db, dbkey))
|
| 265 |
+
|
| 266 |
+
pdb_ids: list[str] = []
|
| 267 |
+
structure_db_links = elem.find("structure_db_links")
|
| 268 |
+
if structure_db_links is not None:
|
| 269 |
+
for item in structure_db_links.findall("db_xref"):
|
| 270 |
+
dbkey = item.attrib.get("dbkey")
|
| 271 |
+
if dbkey:
|
| 272 |
+
pdb_ids.append(dbkey)
|
| 273 |
+
|
| 274 |
+
publication_ids: list[str] = []
|
| 275 |
+
pubmed_ids: list[str] = []
|
| 276 |
+
publication_titles: list[str] = []
|
| 277 |
+
publication_years: list[int] = []
|
| 278 |
+
pub_list = elem.find("pub_list")
|
| 279 |
+
if pub_list is not None:
|
| 280 |
+
for publication in pub_list.findall("publication"):
|
| 281 |
+
publication_ids.append(publication.attrib.get("id") or "")
|
| 282 |
+
title = text_of(publication, "title")
|
| 283 |
+
publication_titles.append(title or "")
|
| 284 |
+
year = parse_int(text_of(publication, "year"))
|
| 285 |
+
publication_years.append(year if year is not None else 0)
|
| 286 |
+
xref = publication.find("db_xref")
|
| 287 |
+
if xref is not None and xref.attrib.get("db") == "PUBMED":
|
| 288 |
+
dbkey = xref.attrib.get("dbkey")
|
| 289 |
+
if dbkey:
|
| 290 |
+
pubmed_ids.append(dbkey)
|
| 291 |
+
|
| 292 |
+
parent_ids = []
|
| 293 |
+
parent_list = elem.find("parent_list")
|
| 294 |
+
if parent_list is not None:
|
| 295 |
+
parent_ids = [item.attrib["ipr_ref"] for item in parent_list.findall("rel_ref") if item.attrib.get("ipr_ref")]
|
| 296 |
+
|
| 297 |
+
child_ids = []
|
| 298 |
+
child_list = elem.find("child_list")
|
| 299 |
+
if child_list is not None:
|
| 300 |
+
child_ids = [item.attrib["ipr_ref"] for item in child_list.findall("rel_ref") if item.attrib.get("ipr_ref")]
|
| 301 |
+
|
| 302 |
+
taxonomy_names, taxonomy_protein_counts = extract_taxa(elem.find("taxonomy_distribution"))
|
| 303 |
+
key_species_names, key_species_protein_counts = extract_taxa(elem.find("key_species"))
|
| 304 |
+
|
| 305 |
+
abstract = elem.find("abstract")
|
| 306 |
+
abstract_text = normalize_text(" ".join(abstract.itertext())) if abstract is not None else None
|
| 307 |
+
|
| 308 |
+
return {
|
| 309 |
+
"interpro_id": entry_id,
|
| 310 |
+
"interpro_numeric_id": int(numeric_match.group(1)) if numeric_match else None,
|
| 311 |
+
"name": text_of(elem, "name"),
|
| 312 |
+
"short_name": elem.attrib.get("short_name") or None,
|
| 313 |
+
"entry_type": elem.attrib.get("type") or None,
|
| 314 |
+
"protein_count": parse_int(elem.attrib.get("protein_count")),
|
| 315 |
+
"is_llm": parse_bool(elem.attrib.get("is-llm")),
|
| 316 |
+
"is_llm_reviewed": parse_bool(elem.attrib.get("is-llm-reviewed")),
|
| 317 |
+
"abstract": abstract_text,
|
| 318 |
+
"go_ids": go_ids,
|
| 319 |
+
"go_terms": go_terms,
|
| 320 |
+
"go_categories": go_categories,
|
| 321 |
+
"go_count": len(go_ids),
|
| 322 |
+
"member_databases": member_databases,
|
| 323 |
+
"member_accessions": member_accessions,
|
| 324 |
+
"member_names": member_names,
|
| 325 |
+
"member_protein_counts": member_protein_counts,
|
| 326 |
+
"member_count": len(member_accessions),
|
| 327 |
+
"external_databases": external_databases,
|
| 328 |
+
"external_accessions": external_accessions,
|
| 329 |
+
"external_xrefs": external_xrefs,
|
| 330 |
+
"external_xref_count": len(external_xrefs),
|
| 331 |
+
"pdb_ids": pdb_ids,
|
| 332 |
+
"structure_count": len(pdb_ids),
|
| 333 |
+
"publication_ids": publication_ids,
|
| 334 |
+
"pubmed_ids": pubmed_ids,
|
| 335 |
+
"publication_titles": publication_titles,
|
| 336 |
+
"publication_years": publication_years,
|
| 337 |
+
"publication_count": len(publication_ids),
|
| 338 |
+
"parent_ids": parent_ids,
|
| 339 |
+
"child_ids": child_ids,
|
| 340 |
+
"parent_count": len(parent_ids),
|
| 341 |
+
"child_count": len(child_ids),
|
| 342 |
+
"tree_depth": tree_depths.get(entry_id),
|
| 343 |
+
"taxonomy_names": taxonomy_names,
|
| 344 |
+
"taxonomy_protein_counts": taxonomy_protein_counts,
|
| 345 |
+
"taxonomy_count": len(taxonomy_names),
|
| 346 |
+
"key_species_names": key_species_names,
|
| 347 |
+
"key_species_protein_counts": key_species_protein_counts,
|
| 348 |
+
"key_species_count": len(key_species_names),
|
| 349 |
+
"in_entry_list": entry_id in entry_list,
|
| 350 |
+
"entry_list_type": entry_info.get("ENTRY_TYPE"),
|
| 351 |
+
"entry_list_name": entry_info.get("ENTRY_NAME"),
|
| 352 |
+
"names_dat_name": names_dat.get(entry_id),
|
| 353 |
+
"short_names_dat_name": short_names_dat.get(entry_id),
|
| 354 |
+
"split_bucket": stable_bucket(entry_id),
|
| 355 |
+
}
|
| 356 |
+
|
| 357 |
+
|
| 358 |
+
def parse_xml(
|
| 359 |
+
path: Path,
|
| 360 |
+
entry_list: dict[str, dict[str, str]],
|
| 361 |
+
names_dat: dict[str, str],
|
| 362 |
+
short_names_dat: dict[str, str],
|
| 363 |
+
tree_depths: dict[str, int],
|
| 364 |
+
) -> tuple[list[dict[str, Any]], list[dict[str, Any]]]:
|
| 365 |
+
rows: list[dict[str, Any]] = []
|
| 366 |
+
dbinfo_rows: list[dict[str, Any]] = []
|
| 367 |
+
with gzip.open(path, "rb") as handle:
|
| 368 |
+
for _, elem in ET.iterparse(handle, events=("end",)):
|
| 369 |
+
if elem.tag == "release":
|
| 370 |
+
dbinfo_rows = parse_dbinfo(elem)
|
| 371 |
+
elem.clear()
|
| 372 |
+
elif elem.tag == "interpro":
|
| 373 |
+
rows.append(interpro_row(elem, entry_list, names_dat, short_names_dat, tree_depths))
|
| 374 |
+
elem.clear()
|
| 375 |
+
return rows, dbinfo_rows
|
| 376 |
+
|
| 377 |
+
|
| 378 |
+
def build_dataset(raw_dir: Path, out_dir: Path) -> dict[str, Any]:
|
| 379 |
+
current_dir = raw_dir / "current_release"
|
| 380 |
+
entry_list = parse_entry_list(current_dir / "entry.list")
|
| 381 |
+
names_dat = parse_two_column_file(current_dir / "names.dat")
|
| 382 |
+
short_names_dat = parse_two_column_file(current_dir / "short_names.dat")
|
| 383 |
+
tree_depths = parse_tree_depths(current_dir / "ParentChildTreeFile.txt")
|
| 384 |
+
release_notes = parse_release_notes(current_dir / "release_notes.txt")
|
| 385 |
+
interpro2go_count = parse_interpro2go_count(current_dir / "interpro2go")
|
| 386 |
+
rows, dbinfo_rows = parse_xml(
|
| 387 |
+
current_dir / "interpro.xml.gz",
|
| 388 |
+
entry_list=entry_list,
|
| 389 |
+
names_dat=names_dat,
|
| 390 |
+
short_names_dat=short_names_dat,
|
| 391 |
+
tree_depths=tree_depths,
|
| 392 |
+
)
|
| 393 |
+
|
| 394 |
+
if out_dir.exists():
|
| 395 |
+
shutil.rmtree(out_dir)
|
| 396 |
+
data_dir = out_dir / "data"
|
| 397 |
+
metadata_dir = out_dir / "metadata"
|
| 398 |
+
data_dir.mkdir(parents=True, exist_ok=True)
|
| 399 |
+
metadata_dir.mkdir(parents=True, exist_ok=True)
|
| 400 |
+
|
| 401 |
+
df = pd.DataFrame.from_records(rows, columns=ENTRY_COLUMNS)
|
| 402 |
+
df = df.sort_values(["split_bucket", "interpro_id"], kind="mergesort")
|
| 403 |
+
train = df[df["split_bucket"].ne(0)].sort_values("interpro_id", kind="mergesort")
|
| 404 |
+
test = df[df["split_bucket"].eq(0)].sort_values("interpro_id", kind="mergesort")
|
| 405 |
+
train.to_parquet(data_dir / "train-00000-of-00001.parquet", index=False, compression="zstd")
|
| 406 |
+
test.to_parquet(data_dir / "test-00000-of-00001.parquet", index=False, compression="zstd")
|
| 407 |
+
|
| 408 |
+
dbinfo_df = pd.DataFrame.from_records(dbinfo_rows)
|
| 409 |
+
dbinfo_df.to_parquet(metadata_dir / "database_info.parquet", index=False, compression="zstd")
|
| 410 |
+
|
| 411 |
+
entry_type_counts = df["entry_type"].value_counts(dropna=False).to_dict()
|
| 412 |
+
member_database_counts = Counter(database for values in df["member_databases"] for database in values)
|
| 413 |
+
go_category_counts = Counter(category for values in df["go_categories"] for category in values)
|
| 414 |
+
external_database_counts = Counter(database for values in df["external_databases"] for database in values)
|
| 415 |
+
|
| 416 |
+
summary = {
|
| 417 |
+
"source": "LiteFold/InterPro",
|
| 418 |
+
"release": release_notes.get("release"),
|
| 419 |
+
"release_date": release_notes.get("release_date"),
|
| 420 |
+
"last_entry": release_notes.get("last_entry"),
|
| 421 |
+
"entry_rows": int(len(df)),
|
| 422 |
+
"database_info_rows": int(len(dbinfo_df)),
|
| 423 |
+
"entry_list_rows": int(len(entry_list)),
|
| 424 |
+
"names_dat_rows": int(len(names_dat)),
|
| 425 |
+
"short_names_dat_rows": int(len(short_names_dat)),
|
| 426 |
+
"tree_entries": int(len(tree_depths)),
|
| 427 |
+
"interpro2go_mapping_rows": int(interpro2go_count),
|
| 428 |
+
"release_notes_interpro2go_mappings": release_notes.get("interpro_to_go_mappings"),
|
| 429 |
+
"splits": {
|
| 430 |
+
"train": int(len(train)),
|
| 431 |
+
"test": int(len(test)),
|
| 432 |
+
},
|
| 433 |
+
"split_strategy": "deterministic sha256(interpro_id) % 10; bucket 0 is test, buckets 1-9 are train",
|
| 434 |
+
"entry_type_counts": {str(k): int(v) for k, v in entry_type_counts.items()},
|
| 435 |
+
"entries_with_go": int(df["go_count"].gt(0).sum()),
|
| 436 |
+
"entries_with_members": int(df["member_count"].gt(0).sum()),
|
| 437 |
+
"entries_with_structures": int(df["structure_count"].gt(0).sum()),
|
| 438 |
+
"entries_with_publications": int(df["publication_count"].gt(0).sum()),
|
| 439 |
+
"top_member_databases": dict(member_database_counts.most_common(20)),
|
| 440 |
+
"go_category_counts": dict(go_category_counts.most_common()),
|
| 441 |
+
"top_external_databases": dict(external_database_counts.most_common(20)),
|
| 442 |
+
"columns": ENTRY_COLUMNS,
|
| 443 |
+
"source_files_used": [
|
| 444 |
+
"current_release/interpro.xml.gz",
|
| 445 |
+
"current_release/entry.list",
|
| 446 |
+
"current_release/names.dat",
|
| 447 |
+
"current_release/short_names.dat",
|
| 448 |
+
"current_release/ParentChildTreeFile.txt",
|
| 449 |
+
"current_release/interpro2go",
|
| 450 |
+
"current_release/release_notes.txt",
|
| 451 |
+
],
|
| 452 |
+
}
|
| 453 |
+
(out_dir / "dataset_summary.json").write_text(json.dumps(summary, indent=2) + "\n", encoding="utf-8")
|
| 454 |
+
return summary
|
| 455 |
+
|
| 456 |
+
|
| 457 |
+
def main() -> None:
|
| 458 |
+
parser = argparse.ArgumentParser()
|
| 459 |
+
parser.add_argument("--raw-dir", type=Path, default=Path("LiteFold_InterPro_raw"))
|
| 460 |
+
parser.add_argument("--out-dir", type=Path, default=Path("LiteFold_InterPro_processed"))
|
| 461 |
+
args = parser.parse_args()
|
| 462 |
+
summary = build_dataset(args.raw_dir, args.out_dir)
|
| 463 |
+
print(json.dumps(summary, indent=2))
|
| 464 |
+
|
| 465 |
+
|
| 466 |
+
if __name__ == "__main__":
|
| 467 |
+
main()
|