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Commit 21acf59f authored by Gerardo Tauriello's avatar Gerardo Tauriello
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SCHWED-6458: added ma-idk-u2osmap project.

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# Modelling of histone complexes (structural prediction screen)
[Link to project in ModelArchive](https://www.modelarchive.org/doi/10.5452/ma-idk-u2osmap) (incl. background on project itself)
Input files for conversion:
- input_data_per_model.csv with metadata (incl. UniProtKB AC)
- config.json file for ColabFold setup
- .json & .pdb files for each model to convert. All .json files are expected to be listed in the CSV file. Expected file names are `[MDL_ID]_scores_rank_001_[AF_MDL_ID].json` and `[MDL_ID]_unrelaxed_rank_001_[AF_MDL_ID].pdb` with `MDL_ID` being two gene names as `[GN1]_[GN2]` and `AF_MDL_ID` being used to identify the AF2 model used (e.g. "multimer_v3_model_1_seed_000").
Modelling setup:
- Classic ColabFold setup with PDB coordinates and scores JSON and link to UniProt
Special features here compared to the script used in `2024-08-ma-dm-hisrep`:
- Improved parsing of UniProt versions by only downloading versions with different sequences and trying to find match with minimal mismatches and maximal coverage.
- Added LocalColabFold as software.
- Updates to support ModelCIF 1.4.7: QAMetricsFile instead of LocalPairwiseQAScoresFile.
Content:
- translate2modelcif.py : script to do conversion (run with same setup as Docker container here but with OST 2.9.2 and very latest main branch of python-modelcif and python-ihm from 4.3.2025)
- modelarchive_minimal.zip: example input to convert a single complex from this set
- modelcif_test.zip: output from running conversion of example with the command below :
```
ost translate2modelcif.py ./modelarchive_minimal ./modelcif_test
```
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