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Structural Python (Back) Calculator Interface for PDBs

Goal: User friendly Python3 based interface to generate back-calculated experimental data for singular and multiple (ensembles of) PDB structures.

Back-Calculators: The current back calculators integrated are:

  1. PRE, NOE, J-Coupling, smFRET: Internal

  2. Chemical shifts (CS): UCBShift


  4. Hydrodynamic Radius (Rh): HullRad

  5. Residual Dipolar Couplings (RDC): PALES

Please note for third-party software, installation instructions have been fully documented and tested for Linux Ubuntu Focal Fossa (20.04.X LTS) and Bionic Beaver (18.04.X LTS).

To make new requests and/or additions, please see docs/contributing.rst.

Developer Notes: project CI based on @joaomcteixeira’s Python-Project-Skeleton template. Developed as a standalone program with integration into the IDPConformerGenerator platform in mind.


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