Tidy up

schemist/__init__.py

@@ -0,0 +1,3 @@
+from importlib.metadata import version
+
+__version__ = version("schemist")

schemist/cli.py

@@ -14,6 +14,7 @@ from carabiner.cliutils import clicommand, CLIOption, CLICommand, CLIApp
 from carabiner.itertools import tenumerate
 from carabiner.pd import get_formats, write_stream
 
+from . import __version__
 from .collating import collate_inventory, deduplicate_file
 from .converting import _TO_FUNCTIONS, _FROM_FUNCTIONS
 from .generating import AA, REACTIONS
@@ -22,8 +23,6 @@ from .tables import (converter, cleaner, featurizer, assign_groups,
                      _assign_splits, splitter, _peptide_table, reactor)
 from .splitting import _SPLITTERS, _GROUPED_SPLITTERS
 
-__version__ = '0.0.1'
-
 def _option_parser(x: Optional[List[str]]) -> Dict[str, Any]:
 
     options = {}

schemist/tables.py

@@ -1,6 +1,6 @@
 """Tools for processing tabular data."""
 
-from typing import Any, Callable, Dict, Iterable, List, Optional, Tuple, Union
+from typing import Any, Callable, Dict, Iterable, List, Mapping, Optional, Tuple, Union
 from functools import partial
 
 try:
@@ -45,9 +45,9 @@ def _get_error_tally(df: DataFrame,
 def converter(df: DataFrame, 
               column: str = 'smiles',
               input_representation: str = 'smiles',
-              output_representation: Union[str, List[str]] = 'smiles',
+              output_representation: Union[str, Iterable[str]] = 'smiles',
               prefix: Optional[str] = None,
-              options: Optional[Dict[str, Any]] = None) -> Tuple[Dict[str, int], DataFrame]:
+              options: Optional[Mapping[str, Any]] = None) -> Tuple[Dict[str, int], DataFrame]:
     
     """
     
@@ -59,13 +59,14 @@ def converter(df: DataFrame,
     column_values = _get_column_values(df, column)
 
     output_representation = cast(output_representation, to=list)
-    converters = convert_string_representation(column_values,
-                                               output_representation=output_representation,
-                                               input_representation=input_representation,
-                                               **options)
+    converters = convert_string_representation(
+        column_values,
+        output_representation=output_representation,
+        input_representation=input_representation,
+        **options,
+    )
     converted = {f"{prefix}{conversion_name}": cast(conversion, to=list) 
                  for conversion_name, conversion in converters.items()}
-                 
     df = df.assign(**converted)
 
     return  _get_error_tally(df, list(converted)), df