/tools/SMILES-GUI

SMILES-GUI

Ju-Wenhao/SMILES-GUI

GitHub
modelcheminformaticstoolretrosynthesis
0 stars0 forksPythonWebsiteAdded February 8, 2026
summary

SMILES-GUI is a Streamlit interface designed for single-step retrosynthesis prediction from product SMILES. It employs PyTorch models for inference and RDKit for validation and visualization, allowing users to input SMILES, predict reactants, and export results.

description

Research-oriented Streamlit GUI for single-step retrosynthesis from SMILES: PyTorch-based inference, RDKit validation & depiction, dataset-driven model checkpoints and extensible decoding.

topics

cheminformaticschemistrydeep-learningguipytorchrdkitreaction-predictionretrosynthesissmilesstreamlit

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