EDG: Ensembles from Density Generator

Guiding sampling of conformational ensembles with density information.

Installation

Install using conda or mamba:

conda:

conda env create -n EDG
conda install python=3.10.*
pip install boltz
pip install -e .

mamba:

mamba env create -n EDG
mamba install python=3.10.*
pip install boltz
pip install -e .