Toolbox
We build open-source tools, mostly in Rust, for computational mass spectrometry and natural product drug discovery. Many run entirely in the browser, making them easy to try, deploy, and reuse without moving data to a server.
NPClassifier
Browser-side natural product classification from SMILES using Rust/WASM NPClassifier models. Designed for fast, private classification without uploading molecular structures.
PubChem Molecular Topology Explorer
Interactive exploration of PubChem compound topology, supporting analysis of molecular relationships and structural organization across large chemical spaces.
MGF SPLASH
Compute SPLASH identifiers from Mascot Generic Format spectra directly in the browser. Designed for quick, private generation of stable spectral identifiers.
Spectral Similarity Graph
Turn MGF files into interactive spectral similarity graphs, clustered and laid out directly in the browser. Processing stays local, with no server upload required.
SMARTS Evolution
Interactive browser workbench for evolving SMARTS patterns against positive and negative SMILES sets, supporting iterative structure-pattern discovery.