Databases and Conformational Ensembles from 'Ensemblify: a user-friendly platform for generating and analysing conformational ensembles of intrinsically disordered proteins and regions'

This repository includes data associated with the manuscript 'Ensemblify: a user-friendly platform for generating and analysing conformational ensembles of intrinsically disordered proteins and regions'.Included databases are: - all.parquet and coil.parquet: torsion angle tripeptide databases used in the development and testing of the tool; - idpconfgen_database.json: torsion angle database generated using IDPConformerGenerator's torsions module using a culled list of PDB IDs from the Dunbrack PISCES database; - tripeptide_pisces.parquet: torsion angle tripeptide database created by extracting tripeptides from the idpconfgen_database.json database.Each generated ensemble is identified with the protein system modelled and the tool used to generate it.Ensembles tagged with 'Ensemblify' were generated using the coil.parquet database, except the ones tagged with 'PISCES', where the tripeptide_pisces.parquet database was used.Other ensembles were generated with the IDPConformerGenerator core build module, or the LDRS module, both using the idpconfgen_database.json.