Overview
SEISMiQ is a generative structure-elucidation model developed for drug-substance impurities. Its released prediction workflow and CASMI checkpoints also support small-molecule MS/MS candidate generation.
What can this tool do?
Common uses
- Generate candidate molecular structures from tandem spectra and a supplied molecular formula.
Scientific fit
Primary function
Metabolite annotation and identification
Data compatibility
Inputs
Mass spectra, Compound list or annotations
Outputs
Molecular structures
Input formats
JSON challenges containing an MS/MS peak list and sum formula
Output formats
CSV candidate SMILES and model scores
Scope and considerations
Designed for
- SEISMiQ is a generative structure-elucidation model developed for drug-substance impurities. Its released prediction workflow and CASMI checkpoints also support small-molecule MS/MS candidate generation.
Not designed for
- Unconstrained identification from spectra alone or proof of metabolite identity.
Important requirements
- Python/Poetry environment, compatible model checkpoint and tokenizer.
- MS/MS spectrum and molecular formula; sufficient memory or a suitable GPU.
Considerations
- Training and fine-tuning domains affect applicability to biological metabolites; do not infer universal metabolomics performance.
- Optional substructure prompts and adduct assumptions must be appropriate for the sample.
Access and documentation
License verified in the official repository. Code licensing does not establish the terms for every separately downloaded model or dataset.
License: Apache-2.0
Evidence and review
Enveda intake candidate checked against official documentation, license information and primary publication on 2026-10-21. Editorial review only; no execution or independent benchmark.
Core publications
Resource papers, direct updates and tool-specific methods. Selection policy.
- Enhancing automated drug substance impurity structure elucidation from tandem mass spectra through transfer learning and domain knowledge. Digital Discovery (2025). doi:10.1039/d5dd00115c
Final peer-reviewed article replaces the differently titled intake preprint.
Related tools
Entry history
Changes to this catalogue entry, not the tool's software release history. Acceptance and editorial review are separate.
- 2026-10-22 · First committed entry
Add MAMSI and SEISMiQ with explicit applicability limits
View change · Entry at this revision