Stage
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Message Passing Neural Networks for Molecule Property Prediction
Working with molecular structures in pandas DataFrames
A python package for chemical space visualization.
Community-Maintained Version of mordred
Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening
Towhee is a framework that is dedicated to making neural data processing pipelines simple and fast.
Converting chemical formulae to fingerprints and then compared for similarity in Milvus.
An opensource molecule analyze software