PyRank

Molecular Design Python Packages

Python packages with the GitHub topic molecular-design. Sorted by relevance, with stars and monthly downloads.
Augus1999
bayesianflow-for-chem

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

2K 28 5
andrewtarzia
agraphx

A graph exploration code for chemical structure prediction

456 0 0
pregHosh
molcraftdiffusion

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

396 16 3
wesleybeckner
salty-ilthermo

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

222 11 3
AspirinCode
qrci

Quantitative Ring Complexity Index

166 10 2