SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)

Web Services for Computer-Assisted Structure Elucidation (CASE)

Frontend for Sherlock

Repository for files related to DEREP-NP dereplication database

Computational library for Computer-Assisted Structure Elucidation (CASE).

NMR structure elucidation via 3-layer RAG — FAISS retrieval → grounded LLM peak interpretation → forward NMR prediction, with RDKit substructure validation.

Transformer-based de novo structure elucidation from MS/MS spectra — spectrum encoder + SMILES decoder with retrieval-augmented re-ranking against spectral libraries. PyTorch · RDKit · matchms · Streamlit demo.

Chemical Structure Elucidation with ML

A desktop NMR analysis workstation written in Rust. Features adaptive SVD-based phase-space filtering, automated multiplet deconvolution, and a CASE pipeline for live molecular structure elucidation from 1D/2D Bruker and JCAMP-DX spectra.