SPyCi-PDB

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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. NOE, J-Coupling, smFRET: Internal

  2. Paramagnetic Relaxation Enhancement (PRE): distance-based and DEERPREdict

  3. Chemical shifts (CS): UCBShift

  4. SAXS: CRYSOLv3

  5. Hydrodynamic Radius (Rh): HullRadSAS

  6. Residual Dipolar Couplings (RDC): PALES

Please note for third-party software, installation instructions have been fully documented and tested for the following Linux Ubuntu versions: 24.04 LTS, 22.04 LTS, 20.04 LTS, and 18.04 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.

Contents

Indices and tables