pydentate is an open source Python-based toolkit for predicting metal-ligand coordination in transition metal complexes (TMCs). Using only SMILES string representations as inputs, pydentate leverages graph neural networks to predict ligand denticity and coordinating atoms, enabling downstream generation of TMCs with novel metal-ligand combinations in physically realistic coordinations.
Install via conda with the following commands:
git clone https://github.com/hjkgrp/pydentatecd pydentateconda env create --name pydentate --file=pydentate.ymlconda activate pydentate
Alternatively, users may install via pip as follows:
pip install pydentate