Searching by SMARTS highlights the wrong atoms

cole-group / FEgrow

An Open-Source Molecular Builder and Free Energy Preparation Workflow

https://cole-group.github.io/FEgrow/

MIT License

108 stars 19 forks source link

Open bieniekmateusz opened 2 years ago

bieniekmateusz commented 2 years ago

Check if it's to do with the R atoms.

cbouy commented 2 years ago

Hi @bieniekmateusz, nice package and nice use of mols2grid :D

FYI I'm currently tracking this bug in cbouy/mols2grid#29

You can use MolGrid(..., removeHs=True).display(...) to temporarily fix the issue

Cheers, Cédric

bieniekmateusz commented 2 years ago

Thanks @cbouy, we assumed it was something to do on our side.

I turned it off the highlighting for now.

Great package btw!