Molecular Design Python Packages

bayesianflow-for-chem

ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.

agraphx

A graph exploration code for chemical structure prediction

molcraftdiffusion

A generative AI framework for 3D molecular generation and data-driven molecular design in computational chemistry.

salty-ilthermo

An interactive data exploration tool for json structured ionic liquid data from ILThermo (NIST)

qrci

A Quantitative Ring Complexity Index for Profiling Ring Topology and Chemical Diversity