pydentate Lite

Predict metal–ligand binding modes in coordination complexes.

This web interface provides no-code access to our deep learning models trained to predict metal–ligand coordination from ligand SMILES strings. To install the code locally or learn more about our models and data, please visit the GitHub repository and associated publications. For ligands predicted to be hemilabile, only the single most likely alternative coordination mode is displayed. Please download the .csv file for more detailed information.