diff --git a/projects/PP2A-B55-design/README.md b/projects/PP2A-B55-design/README.md new file mode 100644 index 0000000000000000000000000000000000000000..3b096af8dc5ab78701aa6f80907ca574e812eb74 --- /dev/null +++ b/projects/PP2A-B55-design/README.md @@ -0,0 +1,23 @@ +# Modelling of PP2A-B55-design + +[Link to project in ModelArchive](https://www.modelarchive.org/doi/10.5452/ma-osf-ppp2r2a) (incl. background on project itself) + +Input files for conversion: +- info_of_submitted_structures.csv with metadata (incl. per chain mapping to entity description, subsetting, UniProtKB AC, iPlddt and iPAE scores, binding experiment results ) +_ 4 models directories : screen_256, holoenzyme, relaxes_figures and design +- config.json in every directory above +- [NAME].pdb for each model NAME listed in info_of_submitted_structures.csv, in the directory indicated in the metadata +- [NAME].json their respective scores for every model except the relaxed models containg the string 'only_pep' in their NAME + +Modelling setup: + + +Special features here: + +Content: +- translate2modelcif.py : script to do conversion (run in virtual environment with same setup as Docker container here but with OST 2.8 and very latest main branch of python-modelcif and python-ihm from 20.6.2024) +- modelarchive_submission.zip: example inputs to convert selected complex from this set, compressed +- expected_output_modelcif.zip: compressed output from running conversion of modelarchive_submission with the following command : + +`python3 translate2modelcif.py ./modelarchive_submission ./modelcif --no-extra-files` +