🚧🛠️👷♂️ Under construction: all features listed are wishful thinking for the time being 👷♂️🛠️🚧
An ultra-fast in silico fragmenter to generate theoretical spectra for all molecules – a tool that transforms SELFIES and ProForma into m/z peaks.
- Physics-aware fragmentation
- Robust molecular representation
- Cross-domain coverage for all molecules:
- Peptides with fixed, variable, & labile modifications + support for crosslinks with peptides, glycans, & nucleic acids
- Lipids with headgroup-specific fragmentation, acyl chain resolution, double bond localization, & adduct-aware ionization
- Metabolites & other small molecules with substructure-aware fragmentation, neutral loss tracking, & support for diverse chemistries and adducts