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v0.1.5
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@rasbt rasbt released this 19 Oct 23:36
v0.1.5
e03a47f

0.1.5

  • Included test data in the PyPI package; add install_requires for pandas
  • Added an impute_element method to PandasPDB objects to infer the Element Symbol from the Atom Name column
  • Added two new selection types for PandasPDB ATOM and HETATM coordinate sections: 'heavy' and 'carbon'
  • The 'hydrogen' atom selection in PandasPDB methods is now based on the element type instead of the atom name
  • By default, the RMSD is now computed on all atoms unless a specific selection is defined
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