Molecular Modelling in Drug Design

Prerequisites: Install git, micromamba, and ensure curl is available

Run setup:

curl -sSL https://raw.githubusercontent.com/lillgroup/MMiDD/de301f487aa99741d9c422dbbb789fe27a389db9/setup_environments.sh | bash

The script will:

1. Clone the repository into MMiDD/ folder
2. Show available environments
3. Prompt you to select an environment to install

Activate environment:

cd MMiDD
micromamba activate <environment_name>

Update setup script workflow:

1. Edit setup_environments.sh
2. Test locally
3. Commit and push changes
4. Get commit SHA: git log -1 --format="%H" -- setup_environments.sh
5. Replace COMMIT_SHA_PLACEHOLDER in README with actual SHA
6. Commit and push README

Why commit SHA URLs? They are cryptographically immutable and secure - the URL always points to the exact same verified script version.