Simple Python version management

《Java 程序员眼中的 Linux》

Babun - a Windows shell you will love!

Conda recipes for the bioconda channel.

R configurations for Docker

AlphaFold2 non-docker setup

Deep links to opt-out of data sharing by 100+ companies.

A harness for building the bundled suite of interoperable optimization tools available in the COIN-OR repository.

memo and documentation

Self explained tutorial for molecular dynamics simulation using gromacs

Scripts to automate package builds on RC Platforms

Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!

🔄 shell toolkit for deploying script/command task on remote host, including up/download files, run script on remote

🆎 ABC of chemoinformatics

🔲⚛️ A collection of molecular modelling tools for UCSF Chimera

PaDEL ws descriptors engine

Scripts for running lsc model on other datasets

Ligand-Receptor docking with AutoDock Vina

A bash script for an automated Rosetta Abinitio folding simulation on an HPC

Gromacs molecular dynamics simulation analysis scripts

Basic tutorial for running and analyzing a Gromacs MD simulation of AdK

Examples showing how to run GROMACS molecular dynamics simulations

This is the container that houses the Roddy-based component provided by DKFZ for the DEWrapper workflow

Bash version of Namdinator