From 6de5f63dad46a345d64f094526d4d4f7154f2dab Mon Sep 17 00:00:00 2001
From: Thomas Garello <thomas.garello@unibas.ch>
Date: Tue, 23 Jul 2024 13:16:17 +0200
Subject: [PATCH] begin a README file for PP2A-B55-design

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 projects/PP2A-B55-design/README.md | 23 +++++++++++++++++++++++
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+# 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`
+
-- 
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