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Add missing attribution to GUFE. [ci skip]
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Lines changed: 6 additions & 4 deletions

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python/BioSimSpace/Align/_align.py

Lines changed: 6 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -2440,6 +2440,9 @@ def _draw_molecules(
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molA_atom_idx, molB_atom_idx]
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default None
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"""
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# Adapted from GUFE: https://github.com/OpenFreeEnergy/gufe
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# Licensed under the MIT license.
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from rdkit.Chem import Draw
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from rdkit.Chem import AllChem
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@@ -2457,10 +2460,6 @@ def _draw_molecules(
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grid_x * pixels, grid_y * pixels, pixels, pixels
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)
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# get molecule name labels
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# labels = [m.GetProp("ofe-name") if(m.HasProp("ofe-name"))
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# else "test" for m in mols]
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labels = ["molecule0", "molecule1"]
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# squash to 2D
@@ -2519,6 +2518,9 @@ def _draw_mapping(
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pixels : int
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Size of the 2D image in pixels.
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"""
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# Adapted from GUFE: https://github.com/OpenFreeEnergy/gufe
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# Licensed under the MIT license.
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# highlight core element changes differently from unique atoms
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# RGBA color value needs to be between 0 and 1, so divide by 255
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RED = (220 / 255, 50 / 255, 32 / 255, 1.0)

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