Evgeny Pidko & Coworkers

Python package for the automated screening and discovery of octahedral and square-planar mononuclear metal complexes.

Repository for the ConforFormer model

An automated workflow for generation & analysis of bidentate ligand containing complexes

Tutorial with examples of MACE, ChemSpaX and OBeLiX

A Python tool for local chemical space exploration of any structure based on their 3D geometry

Data and code related to the ML pipeline used in the paper "Probing Machine Learning Models Based on High-Throughput Experimentation Data for the Discovery of Asymmetric Hydrogenation Catalysts"

Repository for Chemfit and Chemscreen, kinetic data fitting programs. I'd love any questions about the program. I can be reached on nathan.2099@hotmail.com