Closed jessielyons closed 1 year ago
I cannot help there and i have not heart of quasi-smiles representation, but maybe @whitead can jump in?
Quasi-SMILES looks a lot like CXSMILES. You can take a look a that, which is supported in standard tools like rdkit.
Not sure what your goal is, but you can represent the nanoparticle with something like [Au] and set-up a rule for its valence. However, SELFIES only captures atoms/bonds. If you have other properties, you should consider a different representation.
A recent paper on SMILES for composite compounds like nanoparticles: https://pubs.acs.org/doi/10.1021/acs.jcim.2c00690
Hi all, thank you for your responses. Sorry I didn't clarify that I am only interested in lipid nanoparticles and siRNA.
I am asking these questions as based on my review of your publications and lectures. I understood that all smiles can be converted into selfis and that selfis is much better representation than smiles. Apologies for all the confusion I may have created.
Thanks again, Jessie
Dear authors,
Can you please guide me if I can use SELFIES for nano particles? Also how does SELFIES relate to quasi-Smiles representation?
Any guidance will be really helpful. Thanks so much!
Cheers, Jessie