Jupyter metapackage for installation and documentation

Official implementation of DeepLabCut: Markerless pose estimation of user-defined features with deep learning for all animals incl. humans

parallel graph management and execution in heterogeneous computing

Implementation of Alpha Fold 3 from the paper: "Accurate structure prediction of biomolecular interactions with AlphaFold3" in PyTorch

📦 A Human's Ultimate Guide to setup.py.

An implementation of "MixHop: Higher-Order Graph Convolutional Architectures via Sparsified Neighborhood Mixing" (ICML 2019).

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

Conditional RNNs for Tensorflow / Keras.

scikit-learn classes for molecular vectorization using RDKit

Python3 translation of AutoDockTools

Server code for MongoChem chemical data

Flask URL shortener is a tool that takes any URL and generates a shorter, more readable version like bit.ly.

Browse SDFiles for unsanitizable molecules for manual intervention and fix