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Really like lasso functionality, but at times I would prefer to pass the atom indices and have them colored, but it seems that it is all grey, as they are not being assigned.
See example below: lasso only color when using smarts_list but not atom_indices
import datamol as dm
input_smiles = "Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C)O"
dm.lasso_highlight_image(
input_smiles,
search_molecules = ["N1CC(O)CC1C(=O)"],
color_list=[(0.9, 0.5, 0.1)],
mol_size=(500, 400),
use_svg=False
)
If I instead atom_indices directly, it gives me a gray lasso only (which is not useful when having multiple highlights!):
dm.lasso_highlight_image(
input_smiles,
# search_molecules = ["N1CC(O)CC1C(=O)"],
atom_indices=[[20, 19, 18, 17, 16, 15, 14, 32]],
color_list=[(0.9, 0.5, 0.1)],
mol_size=(500, 400),
use_svg=False
)
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