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v0.2.3
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@rasbt rasbt released this 29 Mar 22:40
v0.2.3
31ef744
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New Features
  • N/A
Changes
  • PandasMol2.distance_df was added as a static method that allows distance computations based for external data frames with its behavior otherwise similar to PandasMol2.distance.
  • PandasPdb.distance_df was added as a static method that allows distance computations based for external data frames with its behavior otherwise similar to PandasPdb.distance.
  • PandasPdb.distance now supports multiple record sections to be considered (e.g., records=('ATOM', 'HETATM') to include both protein and ligand in a query. Now also defaults to records=('ATOM', 'HETATM') for concistency with the impute method.
  • PandasPdb.get(...) now supports external data frames and lets the user specify the record section to be considered (e.g., records=('ATOM', 'HETATM') to include both protein and ligand in a query. Now also defaults to records=('ATOM', 'HETATM') for concistency with the impute method.
  • The section parameter of PandasPdb.impute_element(...) was renamed to records for API consistency.
Bug Fixes
  • N/A
Assets 2
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