IDPConformerGenerator

Test Status Documentation Status IDPConformerGenerator Publication LDRS Publication

IDPConformerGenerator is a flexible, modular platform for generating ensembles of disordered protein states that builds conformers by sampling backbone torsion angles of relevant sequence fragments extracted from protein structures in the RCSB Protein Data Bank.

IDPConformerGenerator can efficiently build large and diverse conformer pools of disordered proteins, with user defined options enabling variable fractional population of secondary structures, including matching those assigned based on NMR chemical shift data. These conformer pools are intended to be utilized as input for further approaches to match experimental data, such as re-weighting or sub-setting algorithms.

Note to users: IDR conformers generated with ldrs, specifically processed using the align_coords() function in ldrs_helper.py prior to v0.7.17 may have the wrong stereochemistry. This bug has since been fixed. Thank you for your understanding and we apologize for any inconvenience this has caused.

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