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:
- PRE, NOE, J-Coupling, smFRET: Internal
- Chemical shifts (CS): UCBShift
- SAXS: CRYSOLv3
- Hydrodynamic Radius (Rh): HullRadSAS
- 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.
More detailed documentation can be found at: https://spyci-pdb.readthedocs.io/en/stable/
Within the repository you can find:
- Installation instructions in
docs/installation.rst. - Usage instructions in
docs/usage.rst. - See also the examples in the
example/folder.
If you use SPyCi-PDB, please cite:
Liu et al., (2023). SPyCi-PDB: A modular command-line interface for back-calculating experimental datatypes of protein structures.. Journal of Open Source Software, 8(85), 4861, https://doi.org/10.21105/joss.04861
v0.4.3