jku-vds-lab / cime Goto Github PK

There is a bug in the Example files:

Instead of

mols, successful_inds = smiles_to_mols(smiles)
smiles = [Chem.MolToSmiles(m) for m in mols]

it should read

mols, successful_inds = smiles_to_mols(smiles)
smiles = [Chem.MolToSmiles(m) for m in mols]
mols, _ = smiles_to_mols(smiles)

In cases where the atoms are close to the borders, the shadows used for XAI from RDKit may be cut by the image size.
In the drawing options, there is a padding parameter that may solve this problem.