Support for Multiply Charged Peptides and Long SMILES Notation

[annojing]

Hello,

I'm interested in using your tool for mass spectrometry simulations, particularly for peptides that are doubly or multiply positively charged. However, I couldn't find support for M+2H adducts in the documentation, nor an explicit exclusion of them.

Additionally, peptide SMILES notations can be quite long—often around 800 characters or more—while the default training data appears to be limited to SMILES strings of up to 250 characters.

I have two questions:

1. Is there any possibility to use your tool for multiply charged molecules?
2. How does the model handle longer SMILES notations? Would simply increasing the character limit yield reliable CSS values, or would the model need additional training with longer SMILES data?

Thanks in advance for your help!