PyParaTools User and Developer Documentation

This is the documentation for both PyParaTools developers and users. For comments on how to improve this document please send an email to PyParaTools@gmail.com

THIS IS A WORK IN PROGRESS

Until I get a little bit more time, the user documentation is relatively sparse. However the API documentation is up-to-date

The PyParaTools User Documentation

Information on PyParaTools input files

Functional form of the PCS, PRE and RDC paramagnetic effects

First steps with PyParaTools

Getting help

Subscribe to the PyParaTools Support mailing list

An annotated PyParaTools script

Advance PyParaTools

The PyParaTools API Documentation

• The ParaData module - for storing paramagnetic data and spin coordinates
  • Introduction and notes
  • API Documentation, Usage Examples and Doctests
  • Quirks/TODO
• The ParaParser module - Builds data structures from paramagnetic parameters
  • Introduction and notes
  • API Documentation, Usage Examples and Doctests
  • Quirks/TODO
• The CalcPara module - for calculating paramagnetic observables
  • Introduction and notes
  • API Documentation, Usage Examples and Doctests
  • Quirks/TODO
• The FitPara module
  • Introduction and notes
  • API Documentation, Usage Examples and Doctests
  • Quirks/TODO
• The ExplorePara module
  • Introduction and notes
  • API Documentation, Usage Examples and Doctests
  • Quirks/TODO
• The ParaUtils module - Utility methods for paramagnetic observables
  • Introduction and notes
  • API Documentation, Usage Examples and Doctests
  • Quirks/TODO

Integration with external programs

• Using pyParaTools with pyMOL
  • Running pyParaTools protocols in pyMOL
  • Spawning PyMOL from pyParaTools
  • Building a fully-fledged PyMOL pyParaTools plugin