fix MolGrid.get_selection

Author: cbouy

CHANGELOG.md

@@ -4,6 +4,12 @@ All notable changes to this project will be documented in this file.
 The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
+## [0.2.4] - 2022/05/??
+### Fixed
+- Calling `MolGrid.get_selection()` when 2 grids with different names are present should
+  now display the selection of the grid itself, and not the selection corresponding to
+  indices of the grid that was last interacted with.
+
 ## [0.2.3] - 2022/05/10
 ### Fixed
 - Doing a substructure search on molecules with explicit hydrogens should now highlight

mols2grid/_version.py

@@ -1 +1 @@
-__version__ = "0.2.3"
+__version__ = "0.2.4"

mols2grid/molgrid.py

@@ -627,7 +627,7 @@ def get_selection(self):
         -------
         pandas.DataFrame
         """
-        sel = list(register.get_selection().keys())
+        sel = list(register.get_selection(self._grid_id).keys())
         return (self.dataframe.loc[self.dataframe["mols2grid-id"].isin(sel)]
                               .drop(columns=self._extra_columns))
 

tests/test_molgrid.py

@@ -215,11 +215,13 @@ def test_mol_to_img_png():
     assert img.startswith('<img src="data:image/png;base64')
 
 def test_get_selection(df):
-    grid = MolGrid(df, mol_col="mol")
+    grid = MolGrid(df, mol_col="mol", name="grid")
+    other = MolGrid(df, mol_col="mol", name="other")
+    register._update_current_grid("grid")
     register._set_selection(0, "")
-    new = grid.get_selection()
-    assert_equal(new.values,
-                 df.iloc[0:1].values)
+    assert grid.get_selection().equals(df.head(1))
+    assert other.get_selection().equals(df.head(0))  # empty dataframe
+    register._clear()
 
 def test_save(grid_otf):
     with NamedTemporaryFile("w", suffix=".html") as f: