Software

3D xyz geometry -> SMILES -> RDKit mol: 'xyz2mol' has been integrated into the RDKit cheminformatics package (details are available here). The code was developed based on the paper published in 2015: Yeonjoon Kim and Woo Youn Kim, "Universal Structure Conversion Method for Organic Molecules: From Atomic Connectivity to Three-Dimensional Geometry" Bull. Korean Chem. Soc. 2015, Vol. 36, 1769-1777 [Link]

The ACE-Reaction (automated prediction of reaction pathways) code has been available via the Amsterdam Density Functional (ADF) package: Details are available here. Original paper: Chem. Sci., 2018, 9, 825. [Link]

Cetane number prediction tool: Website, GitHub repo

Graph neural networks for predicting solubility (Gibbs free energy of solvation): GitHub repo

Graph neural networks for predicting vaporization properties: GitHub repo