Installation

The easiest way to install metallicious is to use Anaconda, as metallicious depends on external packages. Create a new conda environment:

conda create --name metallicious python=3.9
conda activate metallicious

As for Dec 2025, some of the packages are only available for Python < 3.10.

Install dependencies and the metallicious:

conda install rdkit parmed autode psiresp mdanalysis networkx qcelemental==0.25.1 ambertools --channel conda-forge
pip install metallicious

Alternatively, if you do not need to parametrize templates, install core dependencies + antechamber :

conda install rdkit parmed mdanalysis networkx ambertools --channel conda-forge
pip install metallicious

Dependencies

The core dependencies of metallicious:

• rdkit

• networkx

• MDAnalysis

• ParmEd

(Optional) the parametrization of templates requires:

• autode

• ORCA

• psiRESP

(Optional) simple force-field parametrization with General Amber Force-field (GAFF) requires:

• ambertools