/X-EISDv2

Generalized, modular, and faster version of X-EISD: Extended Experimental Inferential Structure Determination

Primary LanguagePythonApache License 2.0Apache-2.0

X-EISDv2

https://github.com/THGLab/X-EISDv2/blob/main/docs/xeisd_ascii.png

Extended Experimental Inferential Structure Determination version 2

Goal: a generalized and modular version of X-EISD; developed with integration into the IDPConformerGenerator platform in mind.

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.

Documentation

More detailed documentation can be found at: READTHEDOCS LINK.

Within the repository you can find:

  1. Installation instructions in docs/installation.rst.
  2. Usage instructions in docs/usage.rst.
  3. See also the examples in the example/ folder.

How to Cite

If you use X-EISDv2, please cite:

(1) James Lincoff, Mojtaba Haghighatlari, Mickael Krzeminski, Joao Teixeira, Gregory Neal-Gomes, Claudu Gardinaru,
Julie Forman-Kay, Teresa Head-Gordon, https://www.nature.com/articles/s42004-020-0323-0

(2) David H. Brookes, and Teresa Head-Gordon, Experimental Inferential Structure Determination of Ensembles for
Intrinsically Disordered Proteins, JACS 138, 2016, 4530-4538 DOI: 10.1021/jacs.6b00351

Version

v0.1.4