MolGraph: a Python package for the implementation of molecular graphs and graph neural networks with TensorFlow and Keras - Kensert, Alexander; Desmet, Gert; Cabooter, Deirdre (Journal of computer-aided molecular design, 2025)
Keywords: Algorithms; Animal Anatomy; Application programming interface; Benchmarking; Benchmarks; Chemistry; Chemistry and Materials Science; Chromatography; Computer Applications in Chemistry; Datasets; Fingerprints; Graph neural networks; Graphs; Histology; Machine Learning; Molecular machines; Molecular properties; Morphology; Neural networks; Neural Networks, Computer; Physical Chemistry; Retention; Retention time; Software; Deep learning; Cheminformatics; Graph neural networks; Bioinformatics; Machine learning