diff --git a/CITATION.cff b/CITATION.cff new file mode 100644 index 00000000..884b1e3a --- /dev/null +++ b/CITATION.cff @@ -0,0 +1,42 @@ +cff-version: 1.2.0 +message: "If you use this software, please cite it as below." +authors: + - family-names: "Smit" + given-names: "Jochem H." + orcid: "https://orcid.org/0000-0002-3597-9429" +title: "PyHDX" +version: 0.4.0b5 +doi: 10.5281/zenodo.4062031 +date-released: 2021-12-01 +url: "https://github.com/Jhsmit/PyHDX" +preferred-citation: + type: article + authors: + - family-names: "Smit" + given-names: "Jochem H." + orcid: "https://orcid.org/0000-0002-3597-9429" + - family-names: "Krishnamurthy" + given-names: "Srinath" + orcid: "https://orcid.org/0000-0001-5492-4450" + - family-names: "Srinivasu" + given-names: "Bindu Y." + orcid: "https://orcid.org/0000-0003-0875-2680" + - family-names: "Parakra" + given-names: "Rinky" + orcid: "https://orcid.org/0000-0001-8690-7073" + - family-names: "Karamanou" + given-names: "Spyridoula" + orcid: "https://orcid.org/0000-0002-8803-1404" + - family-names: "Economou" + given-names: "Anastassios" + orcid: "https://orcid.org/0000-0002-1770-507X" + doi: "10.1021/acs.analchem.1c02155" + journal: "Analytical Chemistry" + month: 9 + start: 12840 # First page number + end: 12847 # Last page number + title: "Probing Universal Protein Dynamics Using Hydrogen–Deuterium Exchange Mass Spectrometry-Derived Residue-Level Gibbs Free Energy" + number: 38 + volume: 93 + year: 2021 + url: "https://doi.org/10.1021/acs.analchem.1c02155" diff --git a/README.rst b/README.rst index 8c3701c2..ea9a96f5 100644 --- a/README.rst +++ b/README.rst @@ -27,7 +27,7 @@ PyHDX .. raw:: html - + PyHDX is python project which can be used to derive Gibbs free energy from HDX-MS data. @@ -63,22 +63,17 @@ http://pyhdx.jhsmit.org/main A test file can be downloaded from `here `_ and `here `_. (right click, save as). -Two other web applications are available. -To upload fitting results from the main application and visualize: -http://pyhdx.jhsmit.org/single - -To upload multiple fitting result datasets and compare and visualize: -http://pyhdx.jhsmit.org/diff - -The 0.4.0b1 version of PyHDX (featuring batch fitting / multiple states) is hosted at: +The 0.4.0b4 version of PyHDX (featuring batch fitting / multiple states) is hosted at: http://pyhdx-beta.jhsmit.org/main The latest beta docs are found `here `_ -BioRxiv paper -============= +Publication +=========== + +Our Analytical Chemistry Publication describing PyHDX can be found here: https://doi.org/10.1021/acs.analchem.1c02155 -The latest version (v2) of our biorxiv paper can be found here: https://doi.org/10.1101/2020.09.30.320887 +The latest version (v2) of our biorxiv paper: https://doi.org/10.1101/2020.09.30.320887 Python code for analysis and generation the figures in the paper are here: https://github.com/Jhsmit/PyHDX-paper diff --git a/images/screenshot_pyhdx040b5.png b/images/screenshot_pyhdx040b5.png new file mode 100644 index 00000000..1eb0ad92 Binary files /dev/null and b/images/screenshot_pyhdx040b5.png differ