Question: is there a way to label atoms?

[aced125]

This currently doesn't work for me. Example:

import mols2grid
from rdkit import Chem

mol = Chem.MolFromSmiles("c1ccncc1")

for i, atom in enumerate(mol.GetAtoms()):
    atom.SetProp("molAtomMapNumber", str(atom.GetIdx()+1))
    atom.SetProp("atomNote", "hi")

mols2grid.display([mol])

[Cédric Bouysset]

You need to prerender images in order to do that:

mols2grid.display([mol], prerender=True)

Without this mols2grid will just use the SMILES string (which includes the atom map number in your example) to do the rendering browser-side which is faster.

Feel free to reopen the issue if you have another related question.

Cheers,
Cédric

[aced125]

thanks, appreciate that!