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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -2440,6 +2440,9 @@ def _draw_molecules(
24402440 molA_atom_idx, molB_atom_idx]
24412441 default None
24422442 """
2443+ # Adapted from GUFE: https://github.com/OpenFreeEnergy/gufe
2444+ # Licensed under the MIT license.
2445+
24432446 from rdkit .Chem import Draw
24442447 from rdkit .Chem import AllChem
24452448
@@ -2457,10 +2460,6 @@ def _draw_molecules(
24572460 grid_x * pixels , grid_y * pixels , pixels , pixels
24582461 )
24592462
2460- # get molecule name labels
2461- # labels = [m.GetProp("ofe-name") if(m.HasProp("ofe-name"))
2462- # else "test" for m in mols]
2463-
24642463 labels = ["molecule0" , "molecule1" ]
24652464
24662465 # squash to 2D
@@ -2519,6 +2518,9 @@ def _draw_mapping(
25192518 pixels : int
25202519 Size of the 2D image in pixels.
25212520 """
2521+ # Adapted from GUFE: https://github.com/OpenFreeEnergy/gufe
2522+ # Licensed under the MIT license.
2523+
25222524 # highlight core element changes differently from unique atoms
25232525 # RGBA color value needs to be between 0 and 1, so divide by 255
25242526 RED = (220 / 255 , 50 / 255 , 32 / 255 , 1.0 )
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