PoPMuSiC2

Python wrapper for running PoPMuSiC-2 and BeAtMuSiC mutational analysis.

Installation and Usage

Install with,

pip install .

Then run,

xxx

We also provide a few CLI commands, see explanations with,

xxx

PoPMuSiC2 executable configuration

The package looks for a valid PoPMuSiC executable through the global CONFIG object defined in popmusic2/config.py.

You can add candidate executable paths there in CONFIG.music_candidate_paths, or pass a custom path directly to the functions via custom_music_path.

The first valid executable found is cached in CONFIG.music_path and reused automatically.

Main PoPMuSiC commands exposed by the package

Mutation-based workflows

Mutation and chain formats

Mutation strings use the convention:

• A123V for a single substitution
• A123V:K204L for multiple substitutions in one model

Chain pairs for interaction analysis use:

• A:B
• AB:C

These are passed to the relevant binding-affinity workflows and validated before execution.