Overview
GNN-RT learns molecular-graph representations for retention-time prediction, with training and transfer-learning scripts for applying the model to a chromatographic dataset.
What can this tool do?
Common uses
- Predict chromatographic retention times from molecular structures.
Scientific fit
Primary function
Metabolite annotation and identification
Data compatibility
Inputs
Molecular structures
Outputs
Human-readable report
Input formats
Molecular structures and measured retention times for training/adaptation
Output formats
Model-predicted retention times
Scope and considerations
Designed for
- GNN-RT learns molecular-graph representations for retention-time prediction, with training and transfer-learning scripts for applying the model to a chromatographic dataset.
Not designed for
- Direct peak detection, structure confirmation or method-independent retention-time prediction.
Important requirements
- Python, PyTorch, RDKit and data prepared for the provided scripts.
- Training or transfer-learning data appropriate to the chromatographic method.
Considerations
- Predictions depend on chemical and chromatographic applicability; use them as supporting annotation evidence.
Access and documentation
Access classification follows official repository license metadata; code and software execution were not tested.
License: AGPL-3.0
Evidence and review
Enveda intake checked against official documentation, license information and primary DOI/title/year on 2026-10-22. Editorial review only; no execution or independent benchmark.
Core publications
Resource papers, direct updates and tool-specific methods. Selection policy.
- Prediction of Liquid Chromatographic Retention Time with Graph Neural Networks to Assist in Small Molecule Identification. Analytical Chemistry (2021). doi:10.1021/acs.analchem.0c04071
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 Met4DX GNN-RT FastEI and SMQVP with verified scope
View change · Entry at this revision