Overview
DeepGCN-RT predicts small-molecule retention times from molecular graphs. The repository provides a pretrained inference command alongside research training and transfer-learning code associated with the published graph-convolutional model.
What can this tool do?
Common uses
- DeepGCN-RT predicts small-molecule retention times from molecular graphs.
Scientific fit
Primary function
Machine learning and prediction
Other functions
Metabolite annotation and identification
Data compatibility
Inputs
Molecular structures
Outputs
Statistical results
Input formats
Molecular SMILES and a trained model checkpoint
Output formats
Predicted retention times in seconds
Scope and considerations
Designed for
- DeepGCN-RT predicts small-molecule retention times from molecular graphs.
Not designed for
- Universal retention-time prediction across chromatographic methods without calibration or experimental validation.
Important requirements
- The documented Python 3.9/3.10 environment, valid SMILES and the released checkpoint; select a compatible CPU or CUDA device.
Considerations
- Predictions reflect the training chromatographic domain. The README distinguishes maintained inference from historical training/transfer-learning scripts; the repository's smoke test is not an independent scientific benchmark.
Access and documentation
Apache-2.0 source distribution. External datasets, dependent packages and any hosted routes retain their own terms; software operation was not tested.
License: Apache-2.0
Evidence and review
Enveda intake rechecked against official repository documentation, package/license metadata and primary publication identity on 2026-10-27. Editorial source review only; no software execution or independent benchmark. See docs/enveda-expansion-review-2026-10-27-batch3.md.
Core publications
Resource papers, direct updates and tool-specific methods. Selection policy.
- Deep graph convolutional network for small-molecule retention time prediction. Journal of Chromatography A (2023). doi:10.1016/j.chroma.2023.464439
Related tools
Entry history
Changes to this catalogue entry, not the tool's software release history. Acceptance and editorial review are separate.
- 2026-10-27 · First committed entry
Add 45 source-reviewed Enveda tool entries in third expansion batch
View change · Entry at this revision