AlphaFold 3 inference pipeline.

A simple Client/Server program to manage reagents in a laboratory.

Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning

The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the machine learning research group GMUM.

Training and prediction scripts for Chemprop models trained on ADMET datasets

A deep learning framework for molecular docking

An opensource molecule analyze software

Converting chemical formulae to fingerprints and then compared for similarity in Milvus.

3D molecular fingerprints

Towhee is a framework that is dedicated to making neural data processing pipelines simple and fast.

Zotero plugin providing some additional editing features

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

Scoring of shape and ESP similarity with RDKit

Sync notes between local and cloud with smart conflict: S3 (Amazon S3/Cloudflare R2/Backblaze B2/...), Dropbox, webdav (NextCloud/InfiniCLOUD/Synology/...), OneDrive, Google Drive (GDrive), Box, pC…

An Obsidian Plugin that extracts Kobo highlights.

A tool for retrosynthetic planning

Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening

Community-Maintained Version of mordred

A python package for chemical space visualization.

Working with molecular structures in pandas DataFrames

Message Passing Neural Networks for Molecule Property Prediction

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

A very simple bash script to convert folders of images into a single cbz archive

Chris Titus Tech's Windows Utility - Install Programs, Tweaks, Fixes, and Updates

command-line script to download headspace packs, singles, everyday meditation and other sessions. You could also download all packs at once

A complete command line interface for Headspace, enabling direct access to meditation sessions from the command line.

Simple Tool to download GoFile albums with Password support, written in C#