Installation

MOFBuilder depends on several scientific packages distributed via conda, including VeloxChem, RDKit, OpenMM, and xtb-python.

1. Create environment

conda create -n mofbuilder python=3.10
conda activate mofbuilder

2. Install core scientific dependencies

conda install -c veloxchem -c conda-forge veloxchem ipykernel rdkit openmm xtb-python py3dmol

3. Optional: ML potentials for OpenMM

conda install -c conda-forge openmm-ml

4. Install MOFBuilder from source

git clone https://github.com/chenxili01/MofBuilder.git
cd MofBuilder
pip install -e .