Docker Image for Redmine

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

Browse SDFiles for unsanitizable molecules for manual intervention and fix

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

Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.

A cli application for bluesky social

parallel graph management and execution in heterogeneous computing

scikit-learn classes for molecular vectorization using RDKit

Python3 translation of AutoDockTools

The Torch-MLIR project aims to provide first class support from the PyTorch ecosystem to the MLIR ecosystem.

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

Write reproducible code for getting and processing ChEMBL

[Legacy] Data & AI Notebook templates catalog organized by tools, following the IMO (input, model, output) framework for easy usage and discovery..

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

Protein Graph Library

Jupyter metapackage for installation and documentation

Conditional RNNs for Tensorflow / Keras.

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

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

Molecular vectorization and batch generation

Server code for MongoChem chemical data

Scalable machine learning library for Apache Hive/Spark/Pig

Container-based installation of pymol, with interaction through the browser via Jupyter notebook