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Version 0.4.4 (August 2018)

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@mhangaard mhangaard released this 15 Aug 18:29
· 219 commits to master since this release
  • Major modifications to adsorbates fingerprinter
  • Bag of site neighbor coordinations numbers implemented.
  • Bag of connections implemented for adsorbate systems.
  • General bag of connections implemented.
  • Data cleaning function now return a dictionary with 'index' of clean features.
  • New clean function to discard features with excessive skewness.
  • New adsorbate-chalcogenide fingerprint generator.
  • Enhancements to automatic identification of adsorbate, site.
  • Generalized coordination number for site.
  • Formal charges utility.
  • New sum electronegativity over bonds fingerprinter.